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#1 2020-05-22 12:05:27

Mukesh
Member
Registered: 2018-10-05
Posts: 10

Error while doing calculation

Hi

I am trying to run RASSCF/RASSI/SINGLE_ANISO calculations on a simple Dy model complex using MOLACS8.4.

Getting this in the final SINGLE_ANISO log file
"

     NO ERORR WAS LOCATED WHILE READING INPUT
     The DIPMOM array was not found on RUNFILE
     Absorption intensities will not be computed

"

RASSCF and RASSI log files are having some odd errors.

RASSCF

"

      Natural Bond Order analysis for root number: 21

++    Natural Bond Order analysis
      ---------------------------
      Based on LoProp computed density
      -------------------------------------------------------------------------------------
      Atom A       Atom B       Bond Order | Atom A       Atom B       Bond Order
        DY1          O2             3.796  |   DY1          O4             1.845
        O3           H7             0.957  |
      -------------------------------------------------------------------------------------
      NBO located     56.000 core electrons.
      NBO located     21.600 lone pair electrons.
      NBO located     13.195 electrons involved in    3 bonds.
      The remaining    2.205 electrons are to be considered as diffuse
--

--

 Sorry, Molden does not know how to handle
 functions with angular momentum larger than g
 Sorry, Molden does not know how to handle
 functions with angular momentum larger than g
 Sorry, Molden does not know how to handle
 functions with angular momentum larger than g
 Sorry, Molden does not know how to handle
 functions with angular momentum larger than g
 Sorry, Molden does not know how to handle
 functions with angular momentum larger than g
 Sorry, Molden does not know how to handle
 functions with angular momentum larger than g
 Sorry, Molden does not know how to handle
 functions with angular momentum larger than g
 Sorry, Molden does not know how to handle
 functions with angular momentum larger than g
 Sorry, Molden does not know how to handle
 functions with angular momentum larger than g
 Sorry, Molden does not know how to handle
 functions with angular momentum larger than g
 Sorry, Molden does not know how to handle
 functions with angular momentum larger than g
 Sorry, Molden does not know how to handle
 functions with angular momentum larger than g
 Sorry, Molden does not know how to handle
 functions with angular momentum larger than g
 Sorry, Molden does not know how to handle
 functions with angular momentum larger than g
 Sorry, Molden does not know how to handle
 functions with angular momentum larger than g
 Sorry, Molden does not know how to handle
 functions with angular momentum larger than g
 Sorry, Molden does not know how to handle
 functions with angular momentum larger than g
 Sorry, Molden does not know how to handle
 functions with angular momentum larger than g
 Sorry, Molden does not know how to handle
 functions with angular momentum larger than g
 Sorry, Molden does not know how to handle
 functions with angular momentum larger than g
 Sorry, Molden does not know how to handle
 functions with angular momentum larger than g
 Sorry, Molden does not know how to handle
 functions with angular momentum larger than g
      Average orbitals are written to the RASORB file
      Natural orbitals for root   1 are written to the RASORB.1 file
      Natural orbitals for root   2 are written to the RASORB.2 file
      Natural orbitals for root   3 are written to the RASORB.3 file
      Natural orbitals for root   4 are written to the RASORB.4 file
      Natural orbitals for root   5 are written to the RASORB.5 file
      Natural orbitals for root   6 are written to the RASORB.6 file
      Natural orbitals for root   7 are written to the RASORB.7 file
      Natural orbitals for root   8 are written to the RASORB.8 file
      Natural orbitals for root   9 are written to the RASORB.9 file
      Natural orbitals for root  10 are written to the RASORB.10 file
      Natural orbitals for root  11 are written to the RASORB.11 file
      Natural orbitals for root  12 are written to the RASORB.12 file
      Natural orbitals for root  13 are written to the RASORB.13 file
      Natural orbitals for root  14 are written to the RASORB.14 file
      Natural orbitals for root  15 are written to the RASORB.15 file
      Natural orbitals for root  16 are written to the RASORB.16 file
      Natural orbitals for root  17 are written to the RASORB.17 file
      Natural orbitals for root  18 are written to the RASORB.18 file
      Natural orbitals for root  19 are written to the RASORB.19 file
      Natural orbitals for root  20 are written to the RASORB.20 file
      Natural orbitals for root  21 are written to the RASORB.21 file
      Spin density orbitals for root   1 are written to the SPDORB.1 file
      Spin density orbitals for root   2 are written to the SPDORB.2 file
      Spin density orbitals for root   3 are written to the SPDORB.3 file
      Spin density orbitals for root   4 are written to the SPDORB.4 file
      Spin density orbitals for root   5 are written to the SPDORB.5 file
      Spin density orbitals for root   6 are written to the SPDORB.6 file
      Spin density orbitals for root   7 are written to the SPDORB.7 file
      Spin density orbitals for root   8 are written to the SPDORB.8 file
      Spin density orbitals for root   9 are written to the SPDORB.9 file
      Spin density orbitals for root  10 are written to the SPDORB.10 file
      Spin density orbitals for root  11 are written to the SPDORB.11 file
      Spin density orbitals for root  12 are written to the SPDORB.12 file
      Spin density orbitals for root  13 are written to the SPDORB.13 file
      Spin density orbitals for root  14 are written to the SPDORB.14 file
      Spin density orbitals for root  15 are written to the SPDORB.15 file
      Spin density orbitals for root  16 are written to the SPDORB.16 file
      Spin density orbitals for root  17 are written to the SPDORB.17 file
      Spin density orbitals for root  18 are written to the SPDORB.18 file
      Spin density orbitals for root  19 are written to the SPDORB.19 file
      Spin density orbitals for root  20 are written to the SPDORB.20 file
      Spin density orbitals for root  21 are written to the SPDORB.21 file
 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    RunFile label Relax Method                                           ###
 ###    was used       42 times                                              ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    RunFile label Unique Atom Name                                       ###
 ###    was used      106 times                                              ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################

and so on"



RASSI

      ****************************************************************************************************
      *                                                                                                  *
      *                                    Special properties section                                    *
      *                                                                                                  *
      ****************************************************************************************************


 Electric-Quadrupole - Electric-Quadrupole not in
 Electric-Dipole - Electric-Octupole not included
 Electric-Dipole - Magnetic-Quadrupole not included
 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    RunFile label nBas                                                   ###
 ###    was used     2802 times                                              ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
--- Stop Module:  rassi at Fri May 22 11:42:56 2020 /rc=0 ---
--- Module rassi spent 12 seconds
--- Stop Module:  auto at Fri May 22 11:42:56 2020 /rc=0 ---
--- Module auto spent 12 seconds

"

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