That worked - thanks very much for your help its much appreciated!

Cheers

]]>I am doing some ab initio calculations of certain Lanthanide complexes, while doing the GuesOrb calculations i am facing some problems with the basis sets. I have used ANO-RCC basis sets for all the atoms but the error shows that i am using both relativistic and non-relativistic basis sets. Can some one please suggest the solution to the problem arising.

**error obtained is as:**

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

MOLCAS executing module GATEWAY with 40480 MB of memory

at 16:58:25 Thu May 24 2018

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

###############################################################################

###############################################################################

### ###

### ###

### ###

### ERROR: input is inconsistent! ###

### SEWARD found basis sets of mixed relativistic and non-relativistic ###

### types! ###

### ###

### ###

###############################################################################

###############################################################################

--- Stop Module: gateway at Thu May 24 16:58:29 2018 /rc= _INPUT_ERROR_ ---

User input error

...................................................................................................

...................................................................................................

.....Sorry to interrupt the festivities, Dave, but I think we've got a problem.....................

.....It can only be attributable to human error....................................................

...................................................................................................

**Here is my Input**

Title

1D-opt

Charge

0

&GATEWAY

COORD

1D-opt.xyz

BASIS

H.ANO-RCC...2s.,C.ANO-RCC...3s2p.,N.ANO-RCC...4s3p2d.,F.ANO-RCC...3s2p1d.,S.ANO-RCC...5s4p2d.,Dy.ANO-RCC...8s7p5d3f2g1h.

GROUP=NOSYM

ANGM

15.1664681517 12.1782271408 31.0069761530

&SEWARD

SDIPolar

AMFI

Douglas-Kroll

Cholesky

&GUESSORB

PRMO

3

PRPOpulation

Thanks and Regards

Rizwan Nabi

Mumbai

Can any one please help about the installation.

I did everything as mentioned on README.md/Manual

everything goes well but when I run ./molcas-gnu_dev it gives the following error

line 3: molcas: command not found

This mean path is not set how to resolve this issue

Thank you very much]]>

I'm currently trying to generate the reaction fields in equalibrium with the ground state for my complex. Molcas switches the state for the reaction field to state 32. I decided to use the wavefunction generated from this as the starting wavefunction and switch back to state 1 using the RFROot keyword. Unfortunately, the RASSCF module insists on using 32 even after I selected state 1. Adding the keyword EXPErt does not help. How do I force the RASSCF module to stick to state 1?

My second part question is related to where the reaction field is stored. I'm trying to use the reaction field generated for the ground state for the states in other symmetries and multiplicities using the NONEquilibrium keyword. I've decided to perform the calculations for each symmetry in separate input files because run into I'm getting inconsistent results on the exact same calculation which I suspect is due to a change in reaction field. I thought it was stored in RUNFILE but when I try to pass this file from one input to another using the following

`>> COPY <Filename>.RunFile RUNFILE`

I get an error indicting that the data for the RF is not found.

]]>But I think if I use different field strength, it give me different answer.

Of course, with different strengths you will get different energies. If you mean that the result of the numerical differentiation will be different, yes, that means the response is not purely quadratic. The formula is only exact as the strength approaches 0, as per the definition of derivatives. But using very weak fields you have the problem that the energy difference will also be very small and you get large numerical errors.

for DIPO, if I write the input like Z 0.01, does this mean a operator zF, F=0.01a.u. is the field strength(I strongly doubt this, for Br2, energyshift(F=0.02)/energyshift(F=0.01) should be 4, but it's not).

That is my understanding. If the response is not approximately 4 times when you double the field, either the field is too strong, or the hyperpolarizabilities are large, or there is a bug or convergence problem somewhere.

for EFLD, I donâ€™t understand the meaning of manual

I'm sorry, I can't help there. Maybe someone else can.

]]>basis_library/basis.tbl file, which is read both by seward and "molcas help", so they should agree.

With ANO-type basis sets, you can choose whatever contraction you like specifying the number of s, p, d... functions, and they are indeed taken from the first columns in the contraction matrix. The "MB", "VDZP", etc. labels are simply shortcuts intended to make life easier.

I think the extra lines are the atomic orbital energies, which can be used to generate initial guess orbitals.

]]>Can I get Dyson orbital from rassi?

A Dyson orbital is defined as the overlap between the Ground State wave function of a N-electrons system and the wavefunction of an ionic state (N-1 electrons state). This overlap between wave functions differing by one electron (N and N-1 respectively) thus give a one electron function, which is a so-called Dyson orbital.

Or is there a way to calculate it by other software?

Any suggestion will be appreciated.

SHAN XUE]]>

I don't know if it's written somewhere or if it's true, but I seem to recall reading or hearing somewhere that one shouldn't use CASPT2 in Molcas with a single-configuration space, i.e., with a HF reference as is your case.

Thanks! That is good to know!

The goal of my test is to know whether the &CASPT2 module uses the first-order wave function when it computes properties. Since this test is not "allowed" in Molcas, could someone confirm that the property calculation in the &CASPT2 module indeed uses the first-order wave function (when DENSity is used)?

When I was trying to confirm the quadrupole moment values using the FFPT method, I got weird results again. (This is not related to the DENSity keyword, so I should probably post a new topic. But it relates to my objective to see how CASPT2 properties should be calculated, and uses the same test case.)

What I did was, in the code I posted previously, I included

```
&FFPT
QUAD
ZZ 0.00001
```

right after the &SEWARD module. I got E(CASSCF; ZZ=0.00001)=-154.93437344 hartree. I used the formula -3*[E(ZZ=0.00001) - E(ZZ=0.0)]/0.00001 to calculate the CASSCF (in fact, RHF) quadrupole moment in the ZZ direction, and got -3*[-154.93437344-(-154.9343285467)]/0.00001 = 13.47. I am not quite sure about the unit. If it is in atomic unit or Debye*Angstrom, the value will be far from the RHF results from Molcas or Gaussian I posted previously. I have also tried a state-specific CASSCF(4,4) calculation, and got 11.76. What unit conversion am I supposed to be doing here? Or have I done something more seriously wrong?

Thanks a lot for your help!

]]> ****************************************************************************************************

* *

* Spin-orbit section *

* *

****************************************************************************************************

Complex SO-Hamiltonian matrix elements over

spin components of spin-free eigenstates (SFS):

(In cm-1. Print threshold: 1.000 cm-1)

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

I1 S1 MS1 I2 S2 MS2 Real part Imag part Absolute

3 0.5 -0.5 1 0.5 -0.5 -0.000 1353.619 1353.619

4 0.5 0.5 2 0.5 0.5 -0.000 -1353.619 1353.619

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

Total energies including SO-coupling:

:: SO-RASSI State 1 Total energy: -5208.21867088

:: SO-RASSI State 2 Total energy: -5208.21867088

:: SO-RASSI State 3 Total energy: -5208.20633580

:: SO-RASSI State 4 Total energy: -5208.20633580

Eigenvalues of complex Hamiltonian:

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

(Shifted by EVAC (a.u.) = -5000.0)

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

1 -208.21867088 0.000000 0.000

2 -208.21867088 0.000000 0.000

3 -208.20633580 0.335655 2707.238

4 -208.20633580 0.335655 2707.238

Weights of the five most important spin-orbit-free states for each spin-orbit state.

SO State Total energy (au) Spin-free states, spin, and weights

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

1 -208.218671 1 0.5 0.5000 2 0.5 0.5000

2 -208.218671 1 0.5 0.5000 2 0.5 0.5000

3 -208.206336 2 0.5 0.5000 1 0.5 0.5000

4 -208.206336 2 0.5 0.5000 1 0.5 0.5000

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

what is the meaning of I1 I2, which energy belongs to j=3/2? how to identify it?

]]>As for your questions, yes, with one state the natural orbitals are the same as the average (natural) orbitals. The CSF identification you see (222222u20) corresponds to the average natural orbitals (the RasOrb file, if you didn't any option to change it). The "Natural orbitals and occupation numbers", however, correspond to the state-specific natural orbitals (the RasOrb.x files). In your case, with only one state, these are the same and the distinction does not matter.

Since the order is arbitrary, you should not draw any conclusion from the order of the orbitals. If you want to compare something, you can order them yourself by occupation (I don't know of any way to obtain meaningful energies for these orbitals, but you could use OUTO to get canonical orbitals, with energies but without occupations). In this case the order would be: 4, 2, 1, 3, 5, 6, 8, 7, 9

]]>I want to calculate roughly the CH3I+ potential curve for ground state along CI bond, and check the charge distribution at dissociation limit.

the correct one is CH3^(+)+I. and the orbital at large distance for valence electron(I,7electron;C,4electron) should be:

1a,2a,1pix,1piy,2pix,2piy,3a,4a

at equilibrium the orbital is

1a,2a,1pix,1piy,3a,2pix,2piy,4a

However, in my casscf, at equilibrium the orbital are correct. But at large distance CI=13a.u., the 3a and 2pi orbitals do not change order, and there is

"Problems in orbital optimization

Warning: In symmetry 1, orbital p= 27 has diagonal density matrix element D(p,p) close to two. (2 - D(p,p))= 0.333639D-06"

and the mulliken charge also wrong, it give me CH3+I^(+).

below is my input

```
&gateway
coord
5
bohr
C 0 0 0
H1 $h1x $h1y $h1z
H2 $h2x $h2y $h2z
H3 $h3x $h3y $h3z
I 0 0 $RCI
basis=ano-rcc-vdz
*C.CC-PVDZ,H.CC-PVDZ,I.ECP.Stoll.4s5p.2s3p.7e-MWB
group=nosymm
&SEWARD
&RASSCF
spin=2
nactel=9 0 0
inactive=26
ras2=6
ciroot=4 4 1
symmetry=1
&GRID_IT
```

any suggestion is welcomed, thanks a lot

Shan Xue

tumitumi123@phys.ksu.edu

Physics Department, KSU, Mahattan, KS