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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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