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#1 2016-02-09 20:18:38

Henrique
Member
From: UFRRJ - Rio de Janeiro
Registered: 2015-12-15
Posts: 4
Website

SINGLE_ANISO - How to use?

Dear Molcas Forum,
After taking a look at the documentation about the use of SINGLE_ANISO[1][2], I'm still facing problems in understanding how it works. Can someone provide me one practical, hands on, example for cobalt?

[1] - http://www.molcas.org/documentation/manual/node49.html
[2] - http://www.molcas.org/documentation/manual/node105.html


---
Henrique C. S. Junior
Industrial Chemist - UFRRJ
MSc Inorganic Chemistry Student - UFRRJ

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#2 2016-02-10 13:50:49

liviu.ungur
Member
From: Leuven, Belgium + Lund, Sweden
Registered: 2015-11-18
Posts: 10

Re: SINGLE_ANISO - How to use?

Dear Henrique,
Here I try to provide a basic input & output for a hypothetical Co(II) compound.
The complete input:

&SEWARD &END
Title
cobalt example
ANGM
 -2.80118000    9.91634000   19.40386000  Angstrom
AMFI

Basis Set
Co.ANO-RCC-MB.
 Co1                 -2.80118000    9.91634000   19.40386000  Angstrom
End of Basis Set

Basis Set
O.ANO-RCC-MB.
 O2                  -3.59660000   12.00284000   20.51731000  Angstrom
 O3                  -5.12835000   10.85934000   19.53431000  Angstrom
 O5                  -5.70975000   12.39302000   20.99406000  Angstrom
 O6                  -1.30202341   11.67611386   19.17300658  Angstrom
 O7                  -3.84191000    9.45315000   21.48634000  Angstrom
 O8                  -1.27500262    8.12582233   19.18634310  Angstrom
 O13                 -3.94611990    9.65426823   17.48476360  Angstrom
End of Basis Set

Basis Set
N.ANO-RCC-MB.
 N4                  -4.85020000   11.78071000   20.36823000  Angstrom
End of Basis Set

Basis Set
H.ANO-RCC-MB.
 H9                  -1.23636310   12.09677337   18.41017549  Angstrom
 H10                 -1.07910455    7.59540828   19.85227241  Angstrom
 H11                 -3.30514987    9.28034259   22.26327382  Angstrom
 H12                 -4.79957696    9.43862752   21.55163236  Angstrom
 H14                 -4.64801074    9.00163025   17.42987361  Angstrom
 H15                 -3.73273676   10.19508893   16.72083912  Angstrom
 H16                 -0.75470916   11.94100908   19.91589125  Angstrom
End of Basis Set
End Of Input

Explanation:
&SEWARD -- call this program
AMFI -  Atomic Mean Field Integrals are needed to account the spin-orbit interaction
ANGM - Angular momentum integrals are needed for the account of magnetic properties

Basis sets used for this calculation are taken form the ANO-RCC library and are of MB quality (smallest possible): Co.ANO-RCC-MB, O.ANO-RCC-MB, N.ANO-RCC-MB, H.ANO-RCC-MB. For a real calculation you will have to use larger basis sets. Check the basis set library. There are a large variety of basis sets in the literature. Not all the basis sets are included in MOLCAS, but you can get them from the EMSL basis set library (https://bse.pnl.gov/bse/portal) and use them in MOLCAS as well.
Each atom must have its own label. Keyword "Angstrom" states that the coordinates are given in Angstrom units. Otherwise atomic length unit is assumed.

&RASSCF
SYMM
1
Spin
4
nActel
7 0 0
Inactive
45
Ras1
0
Ras2
5
Ras3
0
CIROOT
10 10 1
OrbL
ALL
ORBA
FULL
End Of Input
>>COPY $Project.JobIph JOB001

&RASSCF
The RASSCF calculation will compute the lowest 10 states (required by the CIROOT keyword) arising form the active space CAS(7 in5) (defined by the keywords (Ras1, Ras2, Ras3 and nActel)). 45 orbitals are included in the "inactive" space ( doubly occupied, INAC keyword). All ten states have spin S=3/2 (required by the keyword SPIN: 4=2*3/2+1).  Keywords ORBListening and ORBAppearance define the amount of data printed in the standard output.

Here one may include also dynamical electron correlation by means of MS-CASPT2 or XMS-CASPT2. Check the manual for it.

&RASSI  &END
MEES
Properties
3
'AngMom ' 1
'AngMom ' 2
'AngMom ' 3
NR  OF  JOBIPHS
1 10
1 2 3 4 5 6 7 8 9 10
SpinOrbit
EJOB
End of Input

&RASSI  program computes the spin-orbit spectrum on the basis of the input states. It also computes the matrix elements of various operators, including the ANGMOM operators. Please note, that the diagonal elements of the effective Hamiltonian built and diagonalised by the RASSI code are the energies of the input states. The quality of the resulting spin-orbit spectra will be function of the quality of the input states. You may include in the spin-orbit mixing states from several JOB00x files.

&SINGLE_ANISO
MLTP
4
2 2 2 2   2 2 2 2
TINT
0 300 301
HINT
0 7.0 71
TMAG
6 1.0 1.2 1.8 2.5 2.9 3.6
End Of Input
>>COPY $WorkDir/ANISOINPUT $FileDir/co_example_1.aniso

The SINGLE_ANISO is usually the last step. It uses the spin-orbit energy spectra and the matrix elements of the orbital momentum to calculate various properties: parameters of pseudo spin Hamiltonians magnetic susceptibility, molar magnetisation, molar torque function and parameters crystal field for lanthanides.

MLTP keyword requires the computation of the g tensor for 4 groups of spin-orbit states, the dimensionality of each group being 2 (Kramers doublets).
TINT requires computation of the magnetic susceptibility in the temperature interval 0.0K - 300.0K distributed equally in 300 temperature intervals.
TMAG requires computation of powder molar magnetisation at 6 temperature points, in Kelvin (K): 1.0K, 1.2K,  1.8K,  2.5K, 2.9K and 3.6K.
HINT defines the range for the magnetic field strength, in Tesla. I usually save the ANISOINPUT file for the cases I need to restart (or redo later) the SINGLE_ANISO calculation (in the absence of any RASSCF or RASSI calculations).

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#3 2016-02-10 14:00:03

Henrique
Member
From: UFRRJ - Rio de Janeiro
Registered: 2015-12-15
Posts: 4
Website

Re: SINGLE_ANISO - How to use?

Hello, @liviu.ungur, thank you for your kind reply: I couldn't ask for a better explanation and now I believe I have what it takes to get started.
Thank you so much.


---
Henrique C. S. Junior
Industrial Chemist - UFRRJ
MSc Inorganic Chemistry Student - UFRRJ

Offline

#4 2016-02-10 14:32:21

liviu.ungur
Member
From: Leuven, Belgium + Lund, Sweden
Registered: 2015-11-18
Posts: 10

Re: SINGLE_ANISO - How to use?

Here I show a few important points in the output:

               SEWARD will generate:
                  Multipole Moment integrals up to order  2
                  Kinetic Energy integrals
                  Nuclear Attraction integrals (point charge)
                  One-Electron Hamiltonian integrals
                  Velocity integrals
                  Relativistic Douglas-Kroll-Hess integrals:
                    - Parametrization         : EXP
                    - DKH order of Hamiltonian: 2
                    - DKH order of Properties : 0
                         - multipole moment operators
                         - electric potential operators
                         - contact operators
                  Orbital angular momentum around (-2.8012  9.9163 19.4039 )
                  Atomic mean-field integrals
                  Two-Electron Repulsion integrals

               ****************************************************************************************
               *                                                                                      *
               *                                    cobalt example                                    *
               *                                                                                      *
               ****************************************************************************************

                   Integrals are discarded if absolute value <: 0.10E-13
                   Integral cutoff threshold is set to       <: 0.10E-15

This section will show you which integrals are actually computed. In case you do not see  "Atomic mean-field integrals" or "Orbital angular momentum" or you notice something strange -- re-check the input and restart.

++    Wave function specifications:
      -----------------------------

      Number of closed shell electrons          90
      Number of electrons in active shells       7
      Max number of holes in RAS1 space          0
      Max nr of electrons in RAS3 space          0
      Number of inactive orbitals               45
      Number of active orbitals                  5
      Number of secondary orbitals              15
      Spin quantum number                      1.5
      State symmetry                             1
--

++    Orbital specifications:
      -----------------------

      Symmetry species                           1
                                                 a
      Frozen orbitals                            0
      Inactive orbitals                         45
      Active orbitals                            5
      RAS1 orbitals                              0
      RAS2 orbitals                              5
      RAS3 orbitals                              0
      Secondary orbitals                        15
      Deleted orbitals                           0
      Number of basis functions                 65
--

++    CI expansion specifications:
      ----------------------------

      Number of CSFs                            10
      Number of determinants                    10
      Number of root(s) required                10
      Root chosen for geometry opt.             10
      CI roots used                              1     2     3     4     5     6     7     8     9    10
      weights                                0.100 0.100 0.100 0.100 0.100 0.100 0.100 0.100 0.100 0.100
      highest root included in the CI           10
      max. size of the explicit Hamiltonian     10
--

++    Optimization specifications:
      ----------------------------

      RASSCF algorithm: Conventional
      Maximum number of macro iterations       200
      Maximum number of SX iterations          100
      Threshold for RASSCF energy            0.100E-07
      Threshold for max MO rotation          0.100E+00
      Threshold for max BLB element          0.100E-03
      Level shift parameter                  0.500E+00
      Make Quasi-Newton update
--

      Orbitals from runfile: guessorb orbitals
      Detected guessorb orbitals
      The MO-coefficients are taken from guessorb on runfile

      Total molecular charge    0.00

      ************************************************************************************************************************
      *                                                                                                                      *
      *                                            Wave function control section                                             *
      *                                                                                                                      *
      ************************************************************************************************************************


                                         RASSCF iterations: Energy and convergence statistics
                                         ----------------------------------------------------

      Iter CI   SX   CI       RASSCF       Energy    max ROT     max BLB   max BLB  Level Ln srch  Step   QN   Walltime
          iter iter root      energy       change     param      element    value   shift minimum  type update hh:mm:ss
 Nr of preliminary CI iterations:   1
      Total energies have been shifted. Add                -1000.00 au
        1   1   15    0  -970.93047813    0.00E+00  -0.23E+00*  25  51 1  0.43E+00*  1.41   0.00    SX    NO    0:00:00
        2   1   15    0  -972.41669784   -0.15E+01*  0.22E+00*  26  53 1  0.23E+00*  0.82   0.00    SX    NO    0:00:00
        3   1   12    0  -973.22531745   -0.81E+00*  0.24E+00*  15  65 1  0.15E+00*  0.59   0.00    SX    NO    0:00:00
        4   1   12    0  -973.53711227   -0.31E+00*  0.24E+00*  15  65 1  0.11E+00*  0.41   0.00    SX    NO    0:00:00
        5   1   11    0  -973.72953108   -0.19E+00*  0.16E+00*  17  63 1  0.67E-01*  0.40   1.84    QN   YES    0:00:00
        6   1   10    0  -973.81342768   -0.84E-01*  0.79E-01   46  51 1 -0.40E-01*  0.40   1.45    QN   YES    0:00:00
        7   1   10    0  -973.84457787   -0.31E-01*  0.17E+00*  45  48 1 -0.36E-01*  0.40   2.50    QN   YES    0:00:00
        8   1    9    0  -973.89768506   -0.53E-01* -0.21E+00*  45  48 1 -0.47E-01*  0.44   2.29    QN   YES    0:00:00
        9   1    9    0  -973.94099157   -0.43E-01* -0.60E-01   44  51 1  0.59E-01*  0.51   1.12    QN   YES    0:00:00
       10   1    9    0  -973.95525830   -0.14E-01*  0.57E-01   46  51 1  0.57E-01*  0.52   2.09    QN   YES    0:00:00
       11   1    9    0  -973.98399834   -0.29E-01*  0.66E-01   46  51 1  0.57E-01*  0.53   1.99    QN   YES    0:00:00
       12   1    9    0  -974.00283956   -0.19E-01*  0.34E-01   46  51 1  0.39E-01*  0.53   1.62    LS   YES    0:00:00
       13   1    9    0  -974.00605212   -0.32E-02* -0.26E-01   46  51 1  0.29E-01*  0.53   1.22    QN   YES    0:00:00
       14   1    8    0  -974.00969450   -0.36E-02* -0.27E-01   46  51 1  0.15E-01*  0.54   2.17    LS   YES    0:00:00
       15   1    8    0  -974.01116390   -0.15E-02*  0.98E-02   32  58 1 -0.74E-02*  0.54   1.13    QN   YES    0:00:00
       16   1    8    0  -974.01164929   -0.49E-03*  0.41E-02   43  51 1  0.51E-02*  0.54   1.53    QN   YES    0:00:00
...

Check how the RASSCF calculation understood the input data and the convergence process. Check the charge of the computed system.
IN case the convergence is poor -- double check the total charge, size of the active space, etc. You may need to change the place of some orbitals (check the key ALTER).
Important:  do not mix by spin-orbit coupling states which have not converged at RASSCF/CASPT2 level. You will end up with garbage results.

      Note: transformation to natural orbitals
      has been made, which may change the order of the CSFs.

      printout of CI-coefficients larger than  0.05 for root  1
      energy=   -1974.043653
      conf/sym  11111     Coeff  Weight
             1  22uuu   0.84026 0.70604
             2  2u2uu  -0.06281 0.00395
             3  2uu2u  -0.08220 0.00676
             4  2uuu2   0.32837 0.10783
             6  u2u2u  -0.24004 0.05762
             7  u2uu2   0.16438 0.02702
             8  uu22u   0.05016 0.00252
             9  uu2u2  -0.23517 0.05531
            10  uuu22  -0.17506 0.03065

      printout of CI-coefficients larger than  0.05 for root  2
      energy=   -1974.042540
      conf/sym  11111     Coeff  Weight
             1  22uuu   0.15393 0.02369
             2  2u2uu  -0.08620 0.00743
             4  2uuu2  -0.71113 0.50570
             5  u22uu   0.27337 0.07473
             6  u2u2u   0.21242 0.04512
             7  u2uu2   0.42805 0.18322
             8  uu22u   0.13594 0.01848
             9  uu2u2  -0.09354 0.00875
            10  uuu22  -0.36451 0.13286

      printout of CI-coefficients larger than  0.05 for root  3
      energy=   -1974.037152
      conf/sym  11111     Coeff  Weight
             1  22uuu   0.30235 0.09141
             2  2u2uu   0.56813 0.32277
             3  2uu2u   0.54693 0.29913
             5  u22uu   0.32886 0.10815
             6  u2u2u   0.31099 0.09672
             7  u2uu2  -0.19655 0.03863
             8  uu22u  -0.08441 0.00712
            10  uuu22   0.18599 0.03459

...

These are the Configuration Interaction vectors.  "22uuu" are the label for a given configuration state function (CSF). Usually each CSF is made of several Slater Determinants, with strict coefficients between them, imposed by the total spin S of the CSF.

      ------------------------------

      Average CI energy                           -1974.01190636
      RASSCF energy for state 10                  -1973.95064512
      Super-CI energy                                -0.00000000
      RASSCF energy change                           -0.00000000
      Max change in MO coefficients               0.130E-04
      Max non-diagonal density matrix element    -0.158E-04
      Maximum BLB matrix element                 -0.686E-05
      (orbital pair  43,  51 in symmetry   1)
      Norm of electronic gradient            0.246E-01
--


      Final state energy(ies):
      ------------------------

::    RASSCF root number  1 Total energy:  -1974.04365332
::    RASSCF root number  2 Total energy:  -1974.04254036
::    RASSCF root number  3 Total energy:  -1974.03715162
::    RASSCF root number  4 Total energy:  -1974.03438412
::    RASSCF root number  5 Total energy:  -1974.03383467
::    RASSCF root number  6 Total energy:  -1974.03110104
::    RASSCF root number  7 Total energy:  -1974.02702177
::    RASSCF root number  8 Total energy:  -1973.96523069
::    RASSCF root number  9 Total energy:  -1973.95350087
::    RASSCF root number 10 Total energy:  -1973.95064512

These are they final RASSCF energies of your calculation. You must see them as well in the following RASSI calculation (in case CASPT2 is not done).

      Orbital           41        42        43        44        45        46        47        48        49        50
      Energy       -0.4310   -0.4223   -0.4127   -0.3581   -0.3531    0.0000    0.0000    0.0000    0.0000    0.0000
      Occ. No.      2.0000    2.0000    2.0000    2.0000    2.0000    1.4000    1.4000    1.4000    1.4000    1.4000

   14 CO1   3d2-    0.0009    0.0036   -0.0014    0.0143   -0.0996   -0.0191   -0.3375    0.8179   -0.1762   -0.4235
   15 CO1   3d1-   -0.0294    0.0025    0.0153    0.0126   -0.0173    0.6915   -0.4813    0.0201    0.5095    0.1822
   16 CO1   3d0    -0.0195   -0.0061    0.0003   -0.0038   -0.0633    0.4091    0.1697    0.2468   -0.6203    0.5995
   17 CO1   3d1+    0.0004   -0.0066   -0.0042   -0.0094    0.0207   -0.4199   -0.7778   -0.2212   -0.2691    0.3206
   18 CO1   3d2+    0.0498   -0.0012    0.0061   -0.0540   -0.0285    0.4233   -0.1596   -0.4642   -0.5014   -0.5734

Always check the obtained orbitals!!! In this particular case the active orbitals (46-50) are localised on the Co site. You may want to use the Grid_IT and GV.exe program for visualisation of the shape of the molecular orbitals. Consult the corresponding sections in the manual.

  SPIN-FREE ENERGIES:
  (Shifted by EVAC (a.u.) =           -1000.0)

 SF State    Relative EVAC(au)   Rel lowest level(eV)      D:o, cm**(-1)

     1            -974.04365332            0.000000               0.000
     2            -974.04254036            0.030285             244.266
     3            -974.03715162            0.176920            1426.959
     4            -974.03438412            0.252228            2034.354
     5            -974.03383467            0.267179            2154.944
     6            -974.03110104            0.341565            2754.908
     7            -974.02702177            0.452567            3650.203
     8            -973.96523069            2.133988           17211.777
     9            -973.95350087            2.453173           19786.175
    10            -973.95064512            2.530882           20412.941

These are the energies of the input states to RASSI program. They must be the same as those obtained in RASSCF or CASPT2 calculations. In this particular example, the lowest 7 states originate from the free ion 4F multiplet, while the three upper states originate form the 4P multiplet. This is the reason why there is a large energy difference between the two groups.

   Eigenvalues of complex Hamiltonian:
   -----------------------------------

  (Shifted by EVAC (a.u.) =           -1000.0)

        Relative EVac(au)    Rel lowest level(eV)    D:o, cm**(-1)

   1     -974.04609242            0.000000               0.000
   2     -974.04609242            0.000000               0.000
   3     -974.04464967            0.039259             316.647
   4     -974.04464967            0.039259             316.647
   5     -974.04278499            0.090000             725.897
   6     -974.04278499            0.090000             725.897
   7     -974.04111005            0.135577            1093.503
   8     -974.04111005            0.135577            1093.503
   9     -974.03855579            0.205082            1654.100
  10     -974.03855579            0.205082            1654.100
  11     -974.03761468            0.230691            1860.649
  12     -974.03761468            0.230691            1860.649
  13     -974.03550416            0.288121            2323.855
  14     -974.03550416            0.288121            2323.855
  15     -974.03416490            0.324564            2617.789
  16     -974.03416490            0.324564            2617.789
  17     -974.03384904            0.333159            2687.111
  18     -974.03384904            0.333159            2687.111
  19     -974.03245099            0.371202            2993.947
  20     -974.03245099            0.371202            2993.947
  21     -974.03105863            0.409090            3299.536
  22     -974.03105863            0.409090            3299.536
  23     -974.03004966            0.436546            3520.980
  24     -974.03004966            0.436546            3520.980
  25     -974.02596643            0.547656            4417.144
  26     -974.02596643            0.547656            4417.144
  27     -974.02552610            0.559638            4513.786
  28     -974.02552610            0.559638            4513.786
  29     -973.96537746            2.196366           17714.885
  30     -973.96537746            2.196366           17714.885
  31     -973.96529796            2.198529           17732.334
  32     -973.96529796            2.198529           17732.334
  33     -973.95388624            2.509058           20236.917
  34     -973.95388624            2.509058           20236.917
  35     -973.95346641            2.520482           20329.060
  36     -973.95346641            2.520482           20329.060
  37     -973.95052995            2.600387           20973.537
  38     -973.95052995            2.600387           20973.537
  39     -973.95019167            2.609592           21047.783
  40     -973.95019167            2.609592           21047.783

These is the final energy spectrum of the calculated molecule. It is the properties of these states which are usually measured in various experiments. The magnetic properties resulting from these states are further computed by the SINGLE_ANISO.

  Complex eigenvectors in basis of non-so eigenstates:
 -----------------------------------------------------

     (A selection of the largest components)

     Energy (au)    -974.04609242     -974.04609242     -974.04464967     -974.04464967
  SFS  S     Ms           1                 2                 3                 4
   1  1.5  -1.5   ( 0.0642, 0.0229) (-0.0734,-0.3815) (-0.3394, 0.2935) ( 0.5883, 0.0101)
   1  1.5  -0.5   (-0.1531,-0.6454) ( 0.0325,-0.0314) ( 0.1359, 0.2869) (-0.0329, 0.3033)
   1  1.5   0.5   (-0.0268, 0.0363) ( 0.6601, 0.0659) ( 0.0927, 0.2907) ( 0.0760,-0.3083)
   1  1.5   1.5   ( 0.3878, 0.0220) ( 0.0313, 0.0605) ( 0.5745,-0.1272) ( 0.3911, 0.2199)
   2  1.5  -1.5   (-0.1182, 0.2829) ( 0.0082, 0.0039) (-0.0324,-0.3599) ( 0.1646,-0.0704)
   2  1.5  -0.5   ( 0.0681,-0.0219) (-0.3943,-0.3543) (-0.0090, 0.0940) ( 0.1797,-0.0696)
   2  1.5   0.5   (-0.4036,-0.3436) ( 0.0126,-0.0704) (-0.1900,-0.0324) (-0.0276,-0.0903)
   2  1.5   1.5   (-0.0050,-0.0076) ( 0.2646,-0.1548) ( 0.1753, 0.0362) (-0.0400,-0.3591)

     Energy (au)    -974.04278499     -974.04278499     -974.04111005     -974.04111005
  SFS  S     Ms           5                 6                 7                 8
   1  1.5  -1.5   ( 0.0171,-0.0674) (-0.1189,-0.3134) ( 0.0703, 0.1457) ( 0.2728, 0.0412)
   1  1.5  -0.5   (-0.1554, 0.1140) ( 0.1190,-0.1183) ( 0.2644,-0.3787) ( 0.0092,-0.0477)
   1  1.5   0.5   (-0.1589,-0.0539) (-0.1897,-0.0340) ( 0.0419,-0.0247) (-0.2679, 0.3762)
   1  1.5   1.5   ( 0.0310, 0.3338) (-0.0450,-0.0530) ( 0.1304, 0.2432) (-0.1608,-0.0173)
   2  1.5  -1.5   (-0.7139,-0.0316) ( 0.0690,-0.0139) ( 0.3348,-0.1523) ( 0.0701,-0.1240)
   2  1.5  -0.5   (-0.1093,-0.1253) ( 0.3403, 0.2317) (-0.1184,-0.0885) (-0.5483, 0.2447)
   2  1.5   0.5   (-0.2038, 0.3578) (-0.0430, 0.1605) (-0.0464, 0.5986) (-0.1231,-0.0818)
   2  1.5   1.5   ( 0.0681,-0.0178) ( 0.6273,-0.3423) (-0.0933, 0.1077) ( 0.0310,-0.3665)
   3  1.5  -0.5   ( 0.0124, 0.0090) ( 0.0789, 0.0140) ( 0.0419, 0.0474) (-0.2151, 0.0329)
   3  1.5   0.5   (-0.0647, 0.0473) ( 0.0072,-0.0135) ( 0.0412, 0.2137) ( 0.0587, 0.0235)

This section shows the composition of the spin-orbit wave functions. Note that in this case the lowest 8 spin-orbit states have their origin in the lowest two spin quartet states.  The large mixing coefficients denote the strong mixing between the two quartet states.

 PROPERTY: ANGMOM     COMPONENT:   1
 ORIGIN:   -0.28011800D+01   0.99163400D+01   0.19403860D+02

  STATE          1                2                3                4

    1       -0.678715983E-16   1.29517567      -1.05159886     -0.455818127    
    2        -1.29517567      0.521353196E-15  0.219862291      -1.15230837    
    3         1.05159886     -0.219862291      0.103855794E-15 -0.108352959    
    4        0.455818127       1.15230837      0.108352959      0.102762056E-14
    5       -0.192715880E-01  0.721906294       1.36112541      0.683314996    
    6        -1.05947982      0.100640021      0.195309200      0.544220258    
    7        0.219885278E-01 -0.646965515      0.539293254       1.02387329    
    8       -0.139813656E-01  0.662721601E-01  0.692081752E-02 -0.141845256E-01
    9       -0.247253477E-01 -0.235122715E-01  0.786947914E-01  0.804209654E-01
   10        0.320670853E-02  0.164716074E-01  0.367470998E-01  0.504346346E-01

  STATE          5                6                7                8

    1        0.192715880E-01   1.05947982     -0.219885278E-01  0.139813656E-01
    2       -0.721906294     -0.100640021      0.646965515     -0.662721601E-01
    3        -1.36112541     -0.195309200     -0.539293254     -0.692081752E-02
    4       -0.683314996     -0.544220258      -1.02387329      0.141845256E-01
    5        0.694712073E-15 -0.278860046      0.879196777     -0.271378018E-01
    6        0.278860046      0.217756479E-14  0.989383925      0.571064813E-02
    7       -0.879196777     -0.989383925     -0.115699508E-14 -0.656321602E-01
    8        0.271378018E-01 -0.571064813E-02  0.656321602E-01 -0.134294341E-14
    9        0.376167668E-01 -0.163528409      0.532607253E-01  0.329364903    
   10        0.569664529E-02 -0.536407194E-02  0.142128173      0.588497229    

  STATE          9               10

    1        0.247253477E-01 -0.320670853E-02
    2        0.235122715E-01 -0.164716074E-01
    3       -0.786947914E-01 -0.367470998E-01
    4       -0.804209654E-01 -0.504346346E-01
    5       -0.376167668E-01 -0.569664529E-02
    6        0.163528409      0.536407194E-02
    7       -0.532607253E-01 -0.142128173    
    8       -0.329364903     -0.588497229    
    9        0.181379634E-14 -0.649999114    
   10        0.649999114      0.334841034E-15

 PROPERTY: ANGMOM     COMPONENT:   2
 ORIGIN:   -0.28011800D+01   0.99163400D+01   0.19403860D+02

  STATE          1                2                3                4

    1       -0.167159447E-14  -1.87319493      0.776304708     -0.347162535    
    2         1.87319493     -0.203502898E-14  0.884133937E-01  0.591343185    
    3       -0.776304708     -0.884133937E-01  0.417301168E-15 -0.786808267    
    4        0.347162535     -0.591343185      0.786808267     -0.524776958E-15
    5        0.226637711      0.682531419       1.12409901     -0.597868611    
    6       -0.947904657     -0.363501746      0.402074499      0.440631154    
    7        0.121908206     -0.591264693      0.557473584     -0.112851399    
    8        0.282411105E-01  0.558205926E-01  0.180477012E-01  0.229288225E-01
    9       -0.414354065E-01  0.556515491E-01 -0.362436634E-01  0.553487840E-01
   10        0.266716072E-02  0.481220498E-01  0.119950399      0.152467220E-02

  STATE          5                6                7                8

    1       -0.226637711      0.947904657     -0.121908206     -0.282411105E-01
    2       -0.682531419      0.363501746      0.591264693     -0.558205926E-01
    3        -1.12409901     -0.402074499     -0.557473584     -0.180477012E-01
    4        0.597868611     -0.440631154      0.112851399     -0.229288225E-01
    5       -0.492106085E-15 -0.818051712      0.837842743      0.489281259E-02
    6        0.818051712      0.457746355E-16  -1.51932133      0.395264626E-01
    7       -0.837842743       1.51932133     -0.259031822E-14 -0.106661249E-01
    8       -0.489281259E-02 -0.395264626E-01  0.106661249E-01 -0.691353418E-17
    9        0.591741693E-02 -0.951384155E-01 -0.773084511E-01  0.407060213    
   10        0.172120226E-02 -0.666114579E-01  0.946284345E-01  0.493168468    

  STATE          9               10

    1        0.414354065E-01 -0.266716072E-02
    2       -0.556515491E-01 -0.481220498E-01
    3        0.362436634E-01 -0.119950399    
    4       -0.553487840E-01 -0.152467220E-02
    5       -0.591741693E-02 -0.172120226E-02
    6        0.951384155E-01  0.666114579E-01
    7        0.773084511E-01 -0.946284345E-01
    8       -0.407060213     -0.493168468    
    9        0.127863833E-14  0.736072863    
   10       -0.736072863      0.100286416E-14

 PROPERTY: ANGMOM     COMPONENT:   3
 ORIGIN:   -0.28011800D+01   0.99163400D+01   0.19403860D+02

  STATE          1                2                3                4

    1        0.818443167E-15  0.324861887       1.02765624     -0.193146406    
    2       -0.324861887      0.152078720E-14  0.281035937E-01   1.25062628    
    3        -1.02765624     -0.281035937E-01 -0.820511254E-15   1.32272907    
    4        0.193146406      -1.25062628      -1.32272907      0.636876994E-15
    5       -0.522693728E-01  0.441227083      0.840689837     -0.280692576    
    6       -0.664289133      0.409893527     -0.755831290      0.219582349    
    7       -0.238138671     -0.417936164      0.403908737      -1.52533842    
    8        0.481676217E-02  0.735007715E-02  0.218981608E-01  0.221246284E-01
    9       -0.146726794E-01  0.109423801E-02 -0.492367702E-01  0.186418823E-01
   10        0.728280725E-02  0.203631483E-01  0.626645081E-01 -0.953239639E-01

  STATE          5                6                7                8

    1        0.522693728E-01  0.664289133      0.238138671     -0.481676217E-02
    2       -0.441227083     -0.409893527      0.417936164     -0.735007715E-02
    3       -0.840689837      0.755831290     -0.403908737     -0.218981608E-01
    4        0.280692576     -0.219582349       1.52533842     -0.221246284E-01
    5       -0.489811721E-15   1.32363443      0.545463874     -0.542855424E-02
    6        -1.32363443      0.396500896E-15  0.377659599     -0.432480645E-01
    7       -0.545463874     -0.377659599      0.144424068E-14 -0.379739031E-01
    8        0.542855424E-02  0.432480645E-01  0.379739031E-01 -0.220119699E-15
    9       -0.486312275E-01 -0.424691457E-01  0.119702690     -0.741148100    
   10        0.982018227E-02  0.183697904      0.785578030E-01  0.509636445    

  STATE          9               10

    1        0.146726794E-01 -0.728280725E-02
    2       -0.109423801E-02 -0.203631483E-01
    3        0.492367702E-01 -0.626645081E-01
    4       -0.186418823E-01  0.953239639E-01
    5        0.486312275E-01 -0.982018227E-02
    6        0.424691457E-01 -0.183697904    
    7       -0.119702690     -0.785578030E-01
    8        0.741148100     -0.509636445    
    9       -0.376632117E-15  0.167698496    
   10       -0.167698496     -0.115594437E-14

These are the matrix elements of the orbital momentum in the basis of the 10 RASSCF input states. These matrix elements are further used by SINGLE_ANISO.

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     CALCULATION OF PSEUDOSPIN HAMILTONIAN TENSORS FOR THE MULTIPLET 1 ( effective S =  1/2)
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
The pseudospin is defined in the basis of the following spin-orbit states:
spin-orbit state 1. energy(1) =       0.000 cm-1.
spin-orbit state 2. energy(2) =       0.000 cm-1.

    g TENSOR:
--------------------------------------------------------|
    MAIN VALUES    |             MAIN MAGNETIC AXES     |   x , y , z  -- initial Cartesian axes
-------------------|----|----- x ------- y ------- z ---|   Xm, Ym, Zm -- main magnetic axes
 gX =  0.089989714 | Xm | -0.526105 -0.347839  0.776029 |
 gY =  0.098966632 | Ym | -0.603754 -0.489876 -0.628889 |
 gZ = 10.958015941 | Zm |  0.598911 -0.799393  0.047717 |
--------------------------------------------------------|
CHECK-SIGN parameter =  9.964053
The sign of the product gX * gY * gZ for multiplet 1: > 0.

This section shows the g tensor of the ground Kramers doublet. Since the gX and gY are much smaller than the gZ component, the Zm axis is denoted as the main magnetic axis of the computed molecule. The  "Zm |  0.598911 -0.799393  0.047717 |" denote the cartesian components of the Zm vector.

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
                                   CALCULATION OF THE MAGNETIC SUSCEPTIBILITY
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     Temperature dependence of the magnetic susceptibility calculated in
     301 points, equally distributed in temperature range 0.0 --- 300.0 K.



     |     T      | Statistical |    CHI*T    |    CHI*T    |     CHI     |    1/CHI    |
     |            |  Sum (Z)    |    (zJ=0)   |             |             |             |
     |            |             |             |             |             |             |
-----|----------------------------------------------------------------------------------|
Units|   Kelvin   |    ---      |  cm3*K/mol  |  cm3*K/mol  |   cm3/mol   |   mol/cm3   |
-----|----------------------------------------------------------------------------------|
     |   0.000100 | 0.19975E+01 |  3.75446016 |  3.75446016 | 0.37545E+05 |   0.0000266 |
     |   1.000000 | 0.20000E+01 |  3.75892336 |  3.75892336 | 0.37589E+01 |   0.2660336 |
     |   2.000000 | 0.20000E+01 |  3.76338701 |  3.76338701 | 0.18817E+01 |   0.5314362 |
     |   3.000000 | 0.20000E+01 |  3.76785066 |  3.76785066 | 0.12560E+01 |   0.7962099 |
     |   4.000000 | 0.20000E+01 |  3.77231431 |  3.77231431 | 0.94308E+00 |   1.0603570 |
     |   5.000000 | 0.20000E+01 |  3.77677796 |  3.77677796 | 0.75536E+00 |   1.3238798 |
     |   6.000000 | 0.20000E+01 |  3.78124161 |  3.78124161 | 0.63021E+00 |   1.5867804 |
     |   7.000000 | 0.20000E+01 |  3.78570526 |  3.78570526 | 0.54082E+00 |   1.8490610 |
     |   8.000000 | 0.20000E+01 |  3.79016891 |  3.79016891 | 0.47377E+00 |   2.1107239 |
     |   9.000000 | 0.20000E+01 |  3.79463256 |  3.79463256 | 0.42163E+00 |   2.3717711 |
     |  10.000000 | 0.20000E+01 |  3.79909621 |  3.79909621 | 0.37991E+00 |   2.6322050 |
     |  11.000000 | 0.20000E+01 |  3.80355986 |  3.80355986 | 0.34578E+00 |   2.8920276 |
     |  12.000000 | 0.20000E+01 |  3.80802351 |  3.80802351 | 0.31734E+00 |   3.1512410 |
     |  13.000000 | 0.20000E+01 |  3.81248717 |  3.81248717 | 0.29327E+00 |   3.4098475 |
     |  14.000000 | 0.20000E+01 |  3.81695082 |  3.81695082 | 0.27264E+00 |   3.6678492 |
     |  15.000000 | 0.20000E+01 |  3.82141447 |  3.82141447 | 0.25476E+00 |   3.9252481 |
     |  16.000000 | 0.20000E+01 |  3.82587812 |  3.82587812 | 0.23912E+00 |   4.1820465 |
     |  17.000000 | 0.20000E+01 |  3.83034177 |  3.83034177 | 0.22531E+00 |   4.4382463 |
     |  18.000000 | 0.20000E+01 |  3.83480542 |  3.83480542 | 0.21304E+00 |   4.6938496 |
     |  19.000000 | 0.20000E+01 |  3.83926907 |  3.83926907 | 0.20207E+00 |   4.9488587 |
     |  20.000000 | 0.20000E+01 |  3.84373272 |  3.84373272 | 0.19219E+00 |   5.2032754 |
  ...

This section shows the computed magnetic susceptibility. The formula used for this calculation assumes the zero-field limit i.e. B=0.0 Tesla.

--------------------------------------------------------------------------------------------------------------|
                               VAN VLECK SUSCEPTIBILITY TENSOR FOR zJ = 0,  in cm3*K/mol                      |
--------------------------------------------------------------------------------------------------------------|
     T(K)   |   |          Susceptibility Tensor      |    Main Values  |               Main Axes             |
------------|---|------- x --------- y --------- z ---|-----------------|------ x --------- y --------- z ----|
            | x |    4.040050   -5.391297    0.321879 |  X:    0.000760 |  0.52615042  0.34787581 -0.77598206 |
   0.000100 | y |   -5.391297    7.196867   -0.429496 |  Y:    0.000919 | -0.60371496 -0.48985031 -0.62894747 |
            | z |    0.321879   -0.429496    0.026463 |  Z:   11.261701 |  0.59891066 -0.79939295  0.04771712 |
------------|---|------- x --------- y --------- z ---|-----------------|------ x --------- y --------- z ----|
            | x |    4.044510   -5.388550    0.321394 |  X:    0.007048 |  0.65508502  0.45485013 -0.60330339 |
   1.000000 | y |   -5.388550    7.199332   -0.428552 |  Y:    0.007562 |  0.46059835  0.39254889  0.79608701 |
            | z |    0.321394   -0.428552    0.032928 |  Z:   11.262161 |  0.59892635 -0.79938522  0.04764967 |
------------|---|------- x --------- y --------- z ---|-----------------|------ x --------- y --------- z ----|
            | x |    4.048970   -5.385802    0.320910 |  X:    0.013325 |  0.67356195  0.47075499 -0.56982808 |
   2.000000 | y |   -5.385802    7.201798   -0.427606 |  Y:    0.014216 |  0.43310820  0.37334352  0.82038522 |
            | z |    0.320910   -0.427606    0.039394 |  Z:   11.262620 |  0.59894205 -0.79937748  0.04758215 |
------------|---|------- x --------- y --------- z ---|-----------------|------ x --------- y --------- z ----|
 

This section shows how the main axes of the susceptibility tensor evolve with temperature.

                         HIGH-FIELD POWDER MAGNETIZATION
                              (Units: Bohr magneton)

-----------|---------------|---------------|---------------|---------------|---------------|---------------|---------------|
   H(T)    |STATISTICAL SUM|     1.000 K.  |     1.200 K.  |     1.800 K.  |     2.500 K.  |     2.900 K.  |     3.600 K.  |
-----------|---------------|---------------|---------------|---------------|---------------|---------------|---------------|
   0.000   |      1.9996   |  0.0006730500 |  0.0005610082 |  0.0003742718 |  0.0002696994 |  0.0002326097 |  0.0001875354 |
   0.100   |      1.6881   |  0.6555154074 |  0.5507446411 |  0.3711859746 |  0.2685410607 |  0.2318664351 |  0.1871462727 |
   0.200   |      1.4735   |  1.2197058919 |  1.0458174824 |  0.7246974903 |  0.5302998270 |  0.4593538103 |  0.3719851370 |
   0.300   |      1.3258   |  1.6517762526 |  1.4529641371 |  1.0466163839 |  0.7792830739 |  0.6784676525 |  0.5523428272 |
   0.400   |      1.2242   |  1.9599711959 |  1.7675458003 |  1.3288494089 |  1.0108737759 |  0.8859074576 |  0.7262954046 |
   0.500   |      1.1543   |  2.1728946672 |  2.0019030498 |  1.5690506709 |  1.2221019707 |  1.0792509569 |  0.8922540094 |
   0.600   |      1.1062   |  2.3191840446 |  2.1736924244 |  1.7691420549 |  1.4116044058 |  1.2570012437 |  1.0490122950 |
   0.700   |      1.0731   |  2.4207077808 |  2.2993395911 |  1.9334836612 |  1.5793651986 |  1.4185185158 |  1.1957562520 |
   0.800   |      1.0503   |  2.4924734466 |  2.3918529910 |  2.0673736781 |  1.7263567314 |  1.5638769003 |  1.3320423224 |
   0.900   |      1.0346   |  2.5443475934 |  2.4607900722 |  2.1760840909 |  1.8541791127 |  1.6936890800 |  1.4577529528 |
   1.000   |      1.0238   |  2.5827362087 |  2.5129286692 |  2.2643618102 |  1.9647563586 |  1.8089325821 |  1.5730394582 |
   1.100   |      1.0164   |  2.6118118380 |  2.5530066972 |  2.3362421746 |  2.0601106427 |  1.9107986833 |  1.6782609037 |
   1.200   |      1.0113   |  2.6343241490 |  2.5843278379 |  2.3950382581 |  2.1422119867 |  2.0005730843 |  1.7739255366 |
   1.300   |      1.0078   |  2.6521147021 |  2.6092061206 |  2.4434130018 |  2.2128894514 |  2.0795491568 |  1.8606389006 |
   1.400   |      1.0053   |  2.6664397690 |  2.6292765697 |  2.4834800814 |  2.2737871715 |  2.1489698685 |  1.9390606586 |
   1.500   |      1.0037   |  2.6781729662 |  2.6457074588 |  2.5169058525 |  2.3263503177 |  2.2099926003 |  2.0098705688 |
   1.600   |      1.0025   |  2.6879335174 |  2.6593441313 |  2.5450002926 |  2.3718293893 |  2.2636709434 |  2.0737430400 |
   1.700   |      1.0017   |  2.6961684816 |  2.6708064137 |  2.5687931310 |  2.4112946188 |  2.3109483100 |  2.1313291373 |
   1.800   |      1.0012   |  2.7032062736 |  2.6805548976 |  2.5890953114 |  2.4456550544 |  2.3526592587 |  2.1832447035 |
   1.900   |      1.0008   |  2.7092920816 |  2.6889363808 |  2.6065475554 |  2.4756789586 |  2.3895354868 |  2.2300632740 |
   2.000   |      1.0006   |  2.7146117070 |  2.6962153194 |  2.6216582407 |  2.5020135843 |  2.4222143403 |  2.2723125963 |
   2.100   |      1.0004   |  2.7193078867 |  2.7025958326 |  2.6348327294 |  2.5252033244 |  2.4512483969 |  2.3104737538 |
   2.200   |      1.0003   |  2.7234916567 |  2.7082372767 |  2.6463959927 |  2.5457058057 |  2.4771151994 |  2.3449820895 |
   2.300   |      1.0002   |  2.7272503889 |  2.7132653975 |  2.6566100438 |  2.5639058414 |  2.5002265846 |  2.3762293069 |
   2.400   |      1.0001   |  2.7306535622 |  2.7177804117 |  2.6656873808 |  2.5801273400 |  2.5209373021 |  2.4045662831 |
   2.500   |      1.0001   |  2.7337569650 |  2.7218629338 |  2.6738013720 |  2.5946433638 |  2.5395527849 |  2.4303062548 |
   2.600   |      1.0001   |  2.7366057956 |  2.7255783698 |  2.6810943045 |  2.6076845602 |  2.5563360341 |  2.4537281389 |
   2.700   |      1.0000   |  2.7392369781 |  2.7289802132 |  2.6876836433 |  2.6194461941 |  2.5715136453 |  2.4750798269 |
   2.800   |      1.0000   |  2.7416809109 |  2.7321125416 |  2.6936669211 |  2.6300939944 |  2.5852810341 |  2.4945813481 |
   2.900   |      1.0000   |  2.7439628016 |  2.7350119266 |  2.6991255744 |  2.6397690054 |  2.5978069402 |  2.5124278377 |
   3.000   |      1.0000   |  2.7461036948 |  2.7377089105 |  2.7041279687 |  2.6485916077 |  2.6092372886 |  2.5287922776 |
   3.100   |      1.0000   |  2.7481212719 |  2.7402291553 |  2.7087317966 |  2.6566648506 |  2.6196984914 |  2.5438279940 |
   3.200   |      1.0000   |  2.7500304775 |  2.7425943463 |  2.7129859875 |  2.6640772158 |  2.6293002613 |  2.5576709137 |
   3.300   |      1.0000   |  2.7518440141 |  2.7448229077 |  2.7169322379 |  2.6709049105 |  2.6381380092 |  2.5704415871 |
   3.400   |      1.0000   |  2.7535727364 |  2.7469305725 |  2.7206062435 |  2.6772137729 |  2.6462948822 |  2.5822469916 |
   3.500   |      1.0000   |  2.7552259667 |  2.7489308406 |  2.7240386957 |  2.6830608590 |  2.6538434978 |  2.5931821326 |
   3.600   |      1.0000   |  2.7568117494 |  2.7508353484 |  2.7272560932 |  2.6884957653 |  2.6608474189 |  2.6033314598 |
   3.700   |      1.0000   |  2.7583370574 |  2.7526541704 |  2.7302814055 |  2.6935617347 |  2.6673624091 |  2.6127701172 |
   3.800   |      1.0000   |  2.7598079609 |  2.7543960640 |  2.7331346175 |  2.6982965827 |  2.6734375011 |  2.6215650434 |
   3.900   |      1.0000   |  2.7612297652 |  2.7560686721 |  2.7358331804 |  2.7027334751 |  2.6791159091 |  2.6297759401 |
   4.000   |      1.0000   |  2.7626071256 |  2.7576786900 |  2.7383923844 |  2.7069015828 |  2.6844358058 |  2.6374561225 |
   4.100   |      1.0000   |  2.7639441413 |  2.7592320035 |  2.7408256705 |  2.7108266345 |  2.6894309882 |  2.6446532659 |
   4.200   |      1.0000   |  2.7652444344 |  2.7607338048 |  2.7431448909 |  2.7145313840 |  2.6941314465 |  2.6514100615 |
   4.300   |      1.0000   |  2.7665112165 |  2.7621886890 |  2.7453605276 |  2.7180360074 |  2.6985638524 |  2.6577647912 |
   4.400   |      1.0000   |  2.7677473433 |  2.7636007353 |  2.7474818776 |  2.7213584406 |  2.7027519787 |  2.6637518331 |
   4.500   |      1.0000   |  2.7689553623 |  2.7649735759 |  2.7495172092 |  2.7245146673 |  2.7067170598 |  2.6694021046 |
   4.600   |      1.0000   |  2.7701375520 |  2.7663104541 |  2.7514738949 |  2.7275189656 |  2.7104781035 |  2.6747434521 |
   4.700   |      1.0000   |  2.7712959562 |  2.7676142739 |  2.7533585254 |  2.7303841195 |  2.7140521593 |  2.6798009930 |
   4.800   |      1.0000   |  2.7724324125 |  2.7688876421 |  2.7551770064 |  2.7331216005 |  2.7174545514 |  2.6845974176 |
   4.900   |      1.0000   |  2.7735485775 |  2.7701329048 |  2.7569346419 |  2.7357417247 |  2.7206990802 |  2.6891532533 |
   5.000   |      1.0000   |  2.7746459478 |  2.7713521783 |  2.7586362067 |  2.7382537886 |  2.7237981983 |  2.6934870991 |
   5.100   |      1.0000   |  2.7757258789 |  2.7725473760 |  2.7602860082 |  2.7406661862 |  2.7267631627 |  2.6976158311 |
   5.200   |      1.0000   |  2.7767896007 |  2.7737202319 |  2.7618879399 |  2.7429865117 |  2.7296041684 |  2.7015547846 |
   5.300   |      1.0000   |  2.7778382317 |  2.7748723204 |  2.7634455290 |  2.7452216486 |  2.7323304648 |  2.7053179151 |
   5.400   |      1.0000   |  2.7788727912 |  2.7760050740 |  2.7649619763 |  2.7473778470 |  2.7349504578 |  2.7089179402 |
   5.500   |      1.0000   |  2.7798942094 |  2.7771197987 |  2.7664401924 |  2.7494607924 |  2.7374717998 |  2.7123664662 |
   5.600   |      1.0000   |  2.7809033373 |  2.7782176874 |  2.7678828284 |  2.7514756649 |  2.7399014682 |  2.7156740993 |
   5.700   |      1.0000   |  2.7819009544 |  2.7792998315 |  2.7692923038 |  2.7534271921 |  2.7422458349 |  2.7188505458 |
   5.800   |      1.0000   |  2.7828877761 |  2.7803672312 |  2.7706708298 |  2.7553196955 |  2.7445107280 |  2.7219046993 |
   5.900   |      1.0000   |  2.7838644601 |  2.7814208051 |  2.7720204313 |  2.7571571312 |  2.7467014858 |  2.7248447205 |
   6.000   |      1.0000   |  2.7848316117 |  2.7824613975 |  2.7733429649 |  2.7589431263 |  2.7488230054 |  2.7276781065 |
   6.100   |      1.0000   |  2.7857897893 |  2.7834897862 |  2.7746401360 |  2.7606810110 |  2.7508797849 |  2.7304117538 |
   6.200   |      1.0000   |  2.7867395084 |  2.7845066886 |  2.7759135133 |  2.7623738471 |  2.7528759617 |  2.7330520142 |
   6.300   |      1.0000   |  2.7876812457 |  2.7855127673 |  2.7771645418 |  2.7640244537 |  2.7548153466 |  2.7356047446 |
   6.400   |      1.0000   |  2.7886154426 |  2.7865086350 |  2.7783945545 |  2.7656354294 |  2.7567014539 |  2.7380753525 |
   6.500   |      1.0000   |  2.7895425085 |  2.7874948594 |  2.7796047827 |  2.7672091729 |  2.7585375283 |  2.7404688358 |
   6.600   |      1.0000   |  2.7904628234 |  2.7884719668 |  2.7807963655 |  2.7687479011 |  2.7603265695 |  2.7427898189 |
   6.700   |      1.0000   |  2.7913767407 |  2.7894404460 |  2.7819703576 |  2.7702536654 |  2.7620713538 |  2.7450425860 |
   6.800   |      1.0000   |  2.7922845893 |  2.7904007513 |  2.7831277374 |  2.7717283659 |  2.7637744536 |  2.7472311096 |
   6.900   |      1.0000   |  2.7931866756 |  2.7913533056 |  2.7842694130 |  2.7731737652 |  2.7654382551 |  2.7493590776 |
   7.000   |      1.0000   |  2.7940832856 |  2.7922985031 |  2.7853962288 |  2.7745914997 |  2.7670649741 |  2.7514299169 |
-----------|---------------|---------------|---------------|---------------|---------------|---------------|---------------|
--- 

The field dependence of the powder molar magnetisation. There are keywords to control the integration grid and the size of the exact Zeeman Hamiltonian.

Last edited by liviu.ungur (2016-02-10 14:37:35)

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#5 2016-02-10 14:53:56

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 558

Re: SINGLE_ANISO - How to use?

An alternative way for the first input (coordinates and basis set) is:

&GATEWAY
  Coord = my_cobalt_compound.xyz
  Basis = ANO-RCC-MB
  Group = NoSym
  AngM  = -2.80118000    9.91634000   19.40386000  Angstrom

&SEWARD

Where the file "my_cobalt_compound.xyz" contains:

16

Co                 -2.80118000    9.91634000   19.40386000
O                  -3.59660000   12.00284000   20.51731000
O                  -5.12835000   10.85934000   19.53431000
O                  -5.70975000   12.39302000   20.99406000
O                  -1.30202341   11.67611386   19.17300658
O                  -3.84191000    9.45315000   21.48634000
O                  -1.27500262    8.12582233   19.18634310
O                  -3.94611990    9.65426823   17.48476360
N                  -4.85020000   11.78071000   20.36823000
H                  -1.23636310   12.09677337   18.41017549
H                  -1.07910455    7.59540828   19.85227241
H                  -3.30514987    9.28034259   22.26327382
H                  -4.79957696    9.43862752   21.55163236
H                  -4.64801074    9.00163025   17.42987361
H                  -3.73273676   10.19508893   16.72083912
H                  -0.75470916   11.94100908   19.91589125

With an xyz file, the coordinates are in Å by default. The highest symmetry will be automatically identified, so we use "Group=NoSym" to explicitly disable symmetry. With a relativistic basis set like ANO-RCC, AMFI integrals are enabled by default too.

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#6 2016-02-10 18:00:41

Henrique
Member
From: UFRRJ - Rio de Janeiro
Registered: 2015-12-15
Posts: 4
Website

Re: SINGLE_ANISO - How to use?

Thank you guys, for dedicating your time with such complete answers.
Most of the time I use ORCA in my work but for molecular magnetism, Molcas seems to be a better choice and I have to say that I'm impressed on how complete (and beautiful) are the outputs.
I still have some concerns abut how well will Molcas perform with OpenMPI in a CentOS/Fedora system since I only found parallel versions for Ubuntu. (any hint?)


---
Henrique C. S. Junior
Industrial Chemist - UFRRJ
MSc Inorganic Chemistry Student - UFRRJ

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#7 2016-02-10 18:53:08

Steven
Administrator
From: Lund
Registered: 2015-11-03
Posts: 95

Re: SINGLE_ANISO - How to use?

If you want to do parallel calculations, there are a number of caveats you should be aware of:

  • performance depends on the module (some are not parallel) as well as the features used in the module

  • performance can be dependent on memory bandwidth, so e.g. caspt2 won't scale that well on a single machine

  • some modules don't use much data communication, they would scale well, while other would probably need infiniband

For the precompiled versions, performance isn't a major target (I think they even don't use optimized BLAS),
so I very much doubt there would be a noticable difference between platforms or even MPI version.

My advice would be to start with a serial installation, maybe try parallel for your use case just to benchmark.
Only when you need more resources than available on a single machine, then I would look into using a parallel installation,
but then one that is built for that architecture from source, linked with optimized BLAS libraries.


Always check the orbitals.

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#8 2016-05-03 15:10:33

dmueller
Member
Registered: 2016-02-18
Posts: 4

Re: SINGLE_ANISO - How to use?

Hi,

i am sorry for hijacking this thread but my question is also related to SINGLE_ANISO and i did'nt want to bloat up the forum with multiple threads about the same (general) topic. If this is not desired please let me know and i will create a new thread.

First of all thank you very much for your very detailed instructions on how to use SINGLE_ANISO.

There is the ABCC keyword which gives you the magnetic and anisotropy axes of the g- and D-tensor in the crystal coordinate system which is nice.
But is it possible to calculate the magnetic susceptibility and magnetization along the a b c axes of the crystal?
I think the MVEC and MAVE options come into play here but i don't really get how to use them since i don't know on what the origin of the spherical coordinate system is.
Is it the ANGM coordinates given in the SEWARD module when calculating the integrals?
Why don't we have to give rho (distance to origin), but only theta and phi?

Is it possible to calculate the magnetic susceptibility along the a b c axes of the crystal and not along the main magnetic axes of the mJ multiplett (which is the default, right?)? Since the van-Vleck susceptibility tensor and its temperature dependance is given, can i rotate that onto my crystal coordinates or is there an easier way?

I appreciate every help and feedback. Thank you very much.
Best wishes and kind regards.

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#9 2016-05-03 16:23:10

liviu.ungur
Member
From: Leuven, Belgium + Lund, Sweden
Registered: 2015-11-18
Posts: 10

Re: SINGLE_ANISO - How to use?

Dear dmueller,
Here are some brief answers:

But is it possible to calculate the magnetic susceptibility and magnetisation 
along the a b c axes of the crystal? 

Not yet. I will add this function in the next release (8.2). Thanks.

I think the MVEC and MAVE options come into play here but i don't really get 
how to use them since i don't know on what the origin of the spherical 
coordinate system is. Is it the ANGM coordinates given in the SEWARD module 
when calculating the integrals?

MVEC allows you to calculate the magnetisation vector when the applied field has the orientation given by you in the input. What you get as result here is a vector (Mx,My,Mz) with three cartesian components of the magnetisation for each field strength and temperature. You could transform these vectors to the (a,b,c) crystallographic coordinate system. In case your unit cell has more equivalent molecules, then you have to add the contributions to all of them, to be consistent.
MAVE is just defining the integration grid for computing the powder magnetisation, and is probably not needed for your purposes. In 8.1 version the original "in-house" integration grids (from 7.8) have been replaced by more rigorous Lebedev grids.  This allows similar quality integration by using less points.

The origin is the same as the origin of ANGM in Seward.

Why don't we have to give rho (distance to origin), but only theta and phi?

Because there is no radial integration involved. In a powder sample, all molecules are disordered, i.e. they have any spatial orientation. The total magnetisation is a sum of all contributions. This is equivalent to applying the magnetic field in an infinite directions to one single molecule, and sum the individual contributions. This is exactly what is implemented in the magnetisation subroutine of S-A. We perform only an angular integration (and not radial integration) of the individual magnetisations when computing the powder M. Radial integration is needed when integrating e.g. electronic density in a molecule, since the density is high in the proximity of the nucleus, and sharply decaying when moving away from it. Distance to the origin would be necessary when computing e.g. the field created by the molecule at a certain point in space.

Is it possible to calculate the magnetic susceptibility along the a b c axes of 
the crystal and not along the main magnetic axes of the mJ multiplet (which 
is the default, right?)? Since the van-Vleck susceptibility tensor and its 
temperature dependance is given, can i rotate that onto my crystal 
coordinates or is there an easier way?

You need to calculate XT along main magnetic axes of the ground g tensor (XT_x, XT_y, XT_z) and then apply the same transformation to the (abc) system as done to the g tensor. This seems the simplest route to me. You can do this transformation separately, it is quite straightforward. Let me know if you need the formula. Again in case you have several molecules/unit cell, you need to add all the contributions. I am sorry but this is not implemented. I will add it in for the next release (8.2). Thanks.

Best regards,

Last edited by liviu.ungur (2016-05-03 16:26:07)

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#10 2016-05-11 14:09:39

dmueller
Member
Registered: 2016-02-18
Posts: 4

Re: SINGLE_ANISO - How to use?

Dear Liviu
thank you very much for your elabore and insightful answers. I really appreciate you taking your time to respond.

liviu.ungur wrote:

Not yet. I will add this function in the next release (8.2). Thanks.

I know this is the most unpleasant question for anybody working on a piece of code and the proper answer is "when it's done", but is there a very rough schedule for 8.2? Say in "a couple of weeks" or "not for months to come"?
If you say 8.1 do you mean 8.0 SP1 or 8.1 ? This may seem like a stupid question but i just checked the download area, there is no 8.1 available for me. Just 8.0 with the CASPT2 and ANO-RCC fixes which are included in SP1.

liviu.ungur wrote:

MVEC allows you to calculate the magnetisation vector when the applied field has the orientation given by you in the input. What you get as result here is a vector (Mx,My,Mz) with three cartesian components of the magnetisation for each field strength and temperature. You could transform these vectors to the (a,b,c) crystallographic coordinate system. In case your unit cell has more equivalent molecules, then you have to add the contributions to all of them, to be consistent.

I have multiple molecules in my unit cell with the same molecular structure but different orientation in the unit cell. They are somewhat tilted towards one another. So i would have to do multiple rotations to account for the different orientations of the molecules in the unit cell.

liviu.ungur wrote:
Is it possible to calculate the magnetic susceptibility along the a b c axes of 
the crystal and not along the main magnetic axes of the mJ multiplet (which 
is the default, right?)? Since the van-Vleck susceptibility tensor and its 
temperature dependance is given, can i rotate that onto my crystal 
coordinates or is there an easier way?

You need to calculate XT along main magnetic axes of the ground g tensor (XT_x, XT_y, XT_z) and then apply the same transformation to the (abc) system as done to the g tensor. This seems the simplest route to me. You can do this transformation separately, it is quite straightforward. Let me know if you need the formula.

I would use matlab to calculate the rotation matrix and then apply that to the XT vectors in the coordinate system of main magnetic axes. What is your formula?

Thank you very much for sharing your insights.

Last edited by dmueller (2016-05-11 14:32:37)

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#11 2016-05-11 14:47:06

liviu.ungur
Member
From: Leuven, Belgium + Lund, Sweden
Registered: 2015-11-18
Posts: 10

Re: SINGLE_ANISO - How to use?

8.1 is the current development version. It is available for developers and is meant for putting new code. It is not meant for production calculations.
The release of 8.2 (stable) I assume will happen somewhere in the autumn. I don't know exact date, since the decision is taken by other people.

For the transformation between (abc) and (xyz) coordinate systems look here:
https://drive.google.com/open?id=0BxaVz … lBXRE40TVk

Last edited by liviu.ungur (2016-05-11 14:54:21)

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#12 2017-10-23 13:21:28

songzj
Member
Registered: 2017-07-28
Posts: 1

Re: SINGLE_ANISO - How to use?

Dear Prof. Liviu Ungur,

I have seen the calculation setting in RASSI part. I can not understand the key word MEES, could you explain more about the meaning and setting of MEES keyword?
I learnt that the Keyword AngMom calculates the Angular momentum integrals, but why we need 'AngMom' (i.e., 'AngMom ' 1, 'AngMom ' 2, 'AngMom ' 3) announced three times in the RASSI section?

&RASSI  &END
MEES
Properties
3
'AngMom ' 1
'AngMom ' 2
'AngMom ' 3
NR  OF  JOBIPHS
1 10
1 2 3 4 5 6 7 8 9 10
SpinOrbit
EJOB
End of Input

Thank you very much!

Yours sincerely,
Zhenjun Song

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#13 2017-10-23 17:40:57

liviu.ungur
Member
From: Leuven, Belgium + Lund, Sweden
Registered: 2015-11-18
Posts: 10

Re: SINGLE_ANISO - How to use?

songzj wrote:

I can not understand the key word MEES, could you explain more about the meaning and setting of MEES keyword?

According to the RASSI manual:
MEES = Demand for printing matrix elements of all selected one-electron properties, over the spin-free eigenstates.

songzj wrote:

I learnt that the Keyword AngMom calculates the Angular momentum integrals, but why we need 'AngMom' (i.e., 'AngMom ' 1, 'AngMom ' 2, 'AngMom ' 3) announced three times in the RASSI section?

ANGMOM is the internal name for the Angular Momentum Integrals. From general Quantum Mechanics course you know that Angular Momentum (L-operator) has three Cartesian components (x, y, z).  'AngMom ' 1, 'AngMom ' 2, 'AngMom ' 3 specify the three cartesian components of the ANGMOM. 1=X, 2=Y, and 3=Z.

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#14 2018-03-10 12:32:58

bijoydey03
Member
Registered: 2018-02-26
Posts: 2

Re: SINGLE_ANISO - How to use?

Hi,

I am using the input files prvided by Prof. Liviu Ungur to learn the calculations on molcas 8.2. I have performed the first step (SEWARD) and it ended properly but I am unable to understand from the log file how 45 inactive orbitals have been chosen. Even I have used (&GUESSORB) command to see the occupation coefficients of the molecular orbitals which is showing upto 48 MO is doubly occupied (occupation coefficient = 2).
If anyone can please help me on how to choose inactive orbitals, it will be very helpful.

Thank you very much

Yours Sincerely,
Bijoy Dey

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#15 2018-03-10 13:53:54

liviu.ungur
Member
From: Leuven, Belgium + Lund, Sweden
Registered: 2015-11-18
Posts: 10

Re: SINGLE_ANISO - How to use?

The total nuclear charge for the above mentioned Co(II) compound is: 27 (Co) + 7*8 (O) + 1*7 (N) + 7*1 (H) = 97. The compound is considered neutral, thus we have 97 electrons in the system. 7 electrons are considered "active", thus we have 97-7=90 electrons in the inactive space. These electrons need to occupy 45 orbitals, according to Pauli principle (45*2 = 90).

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#16 2018-03-15 14:38:11

bijoydey03
Member
Registered: 2018-02-26
Posts: 2

Re: SINGLE_ANISO - How to use?

Thank you for your help sir,

I have run the calculation provided here though it is showing happy landing on the status file, I am unable to understand how to check the convergence at RASSCF and RASSI step.  As it is described checking the charge is one way to understand if the calculation is converging or not, is there any other ways by which one can check the convergence at RASSCF and RASSI step. I am confused because of the following text in the RASSCF output  in natural bond order analysis of root no 5 and 8 which says "NBO analysis, and just that ONLY, did not converge to a proper answer, sorry. Calculation will continue as normal." and for others roots it shows some diffuse electron densities.

If you could please shed some light on this matter then it will be very helpful for me.
Thank you

Yours sincerely,
Bijoy Dey

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#17 2018-03-15 17:57:05

liviu.ungur
Member
From: Leuven, Belgium + Lund, Sweden
Registered: 2015-11-18
Posts: 10

Re: SINGLE_ANISO - How to use?

In case RASSCF does not converge, the program will return a clear error message (rc= _NOT_CONVERGED_). In case you get "rc=0" at the very end of the RASSCF output, then you should not worry.

My advice is to have a broader inspection of the results: check the active orbitals, and other computed properties, like electric dipole moments, etc.

The RASSI usually does not pose any convergece problems, since the solution is obtained by full diagonalization of the spin-orbit Hamiltonian. The only thing to care about wrt RASSI is to write the input correctly.

Last edited by liviu.ungur (2018-03-15 17:57:52)

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#18 2018-03-19 14:54:19

rahul213
Member
Registered: 2018-01-03
Posts: 1

Re: SINGLE_ANISO - How to use?

Hi,
I am using Molcas 8.2. I have done one CASSCF/RASSI-SO/Single_aniso calculation of a cobalt complex. But I have never done CASPT2 calculation. Can you please tell me how I will make the input? I read the manual and I have tried but I am unable to run the calculation because it is showing some error. Upto RASSCF I have done the calculation, next I want to do CASSPT2.  Please help me Sir..

Last edited by rahul213 (2018-03-19 17:58:02)

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#19 2018-03-26 05:09:52

Fuboo
Member
Registered: 2018-03-26
Posts: 2

Re: SINGLE_ANISO - How to use?

Hi,
I have some question for MLTP. Can you explain why you set 2 2 2 2  2 2 2 2 ,why not set 4 4 2 2(manual example). I will thank you very much.

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#20 2018-03-26 13:12:50

liviu.ungur
Member
From: Leuven, Belgium + Lund, Sweden
Registered: 2015-11-18
Posts: 10

Re: SINGLE_ANISO - How to use?

rahul213 wrote:

Hi,
I am using Molcas 8.2. I have done one CASSCF/RASSI-SO/Single_aniso calculation of a cobalt complex. But I have never done CASPT2 calculation. Can you please tell me how I will make the input? I read the manual and I have tried but I am unable to run the calculation because it is showing some error. Upto RASSCF I have done the calculation, next I want to do CASSPT2.  Please help me Sir..


There is nothing special about CASPT2. Just follow the manual: http://www.molcas.org/documentation/manual/node70.html
As example, for Dy3+ ion, I would use the following input for the states corresponding to S=5/2:

&CASPT2
XMUL
3
11    1 2 3 4 5 6 7 8 9 10 11     *  the multiplet 6H
7     12 13 14 15 16 17 18        *  the multiplet 6F 
3     19 20 21                    *  the multiplet 6P
IMAG
0.1
MAXI
100
End Of Input

The input for the S=3/2 and S=1/2 is similar, albeit one would need to write down explicitly much more groups of states.

Last edited by liviu.ungur (2018-03-26 13:15:10)

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#21 2018-03-26 13:17:10

liviu.ungur
Member
From: Leuven, Belgium + Lund, Sweden
Registered: 2015-11-18
Posts: 10

Re: SINGLE_ANISO - How to use?

Fuboo wrote:

I have some question for MLTP. Can you explain why you set 2 2 2 2  2 2 2 2 ,why not set 4 4 2 2(manual example). I will thank you very much.

The reason is that the low-lying electronic structure of the above example consists of doublet states (Kramers doublets). Their multiplicity is two. The input requests computation of g tensors for the eight low-lying Kramers doublets.

The manual example "4 4 2 2" requests computation of g tensors for the two low-lying pseudospins S=3/2 (consisting of four spin-orbit states each) and for two doublet states. This keyword specifies the user's choice for the dimensions of the spin-hamiltonian.

Last edited by liviu.ungur (2018-03-26 13:23:18)

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#22 2018-04-10 06:18:07

Fuboo
Member
Registered: 2018-03-26
Posts: 2

Re: SINGLE_ANISO - How to use?

I have a question . when same input file cacluate &SIBGLE_ANISO , i got two different results. in moclas 8..2, my g tensor check sign is <1, but in molcas 8.0 g tensor check sign is 2.5. how can i resolve this problem? Thank you

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#23 2018-09-04 17:37:30

awysocki
Member
Registered: 2018-09-04
Posts: 2

Re: SINGLE_ANISO - How to use?

Dear All,

I am using molcas 8.2 and I noticed that the crystal field parameters calculated by single_aniso depend on the origin of atomic coordinates. Is it required to have the origin at the atom for which the crystal field parameters are requested?

Thank you,
Alex

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#24 2019-06-19 04:41:17

shuchang luo
Member
Registered: 2019-06-19
Posts: 1

Re: SINGLE_ANISO - How to use?

Dear Prof. Liviu Ungur,

I have a question . The program POLY_ANISO needs the following files:aniso_XX.input,chitexp.input,magnexp.input. How to get these files?
I am using calculated by the same example of cobalt example.
"*** Warning! A command /home1/luosc2/soft/molcas/bin/parnell.exe c 1 /tmp/Co-test-cs-1.607/ANISOINPUT  1>&2 returns errorcode 1"
"EMIL input error"

How can i resolve this problem?
Thank you very much.

Yours Sincerely,
shuchang luo

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