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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".Hello, I am new to OpenMolcas.
I am trying to perform a CASSCF+CASPT2 calculation to an organic molecule. I first performed a DFT single point calculation to get the starting orbitals. Then I submitted the CASSCF after copying the .ScfOrb file in the working directory and reading this file trough the following input:
&GATEWAY
coord= cation.xyz
Basis= H.ANO-L-VDZ,C.ANO-L-VTZ,N.ANO-L-VTZ
Group= nosym
&SEWARD
MEDI Cholesky
&RASSCF
Title
ANO-L-pVTZ CAS(12,12) STV2
NActEl
12 0 0
Thrs
1.0e-06 1.0e-03 1.0e-04
Inactive
93
Ras2
12
CiRoot
7 7 1
Symmetry
1
Spin
1
OrbListing
Nothing
LumOrb
Is it correct?
Due to the walltime limit of 48 hours, the jobs ended before the wavefunction iterations reach the convergence criteria.
I resubmit the job reading the unconverged JobIph using the modified input:
&GATEWAY
coord= cation.xyz
Basis= H.ANO-L-VDZ,C.ANO-L-VTZ,N.ANO-L-VTZ
Group= nosym
&SEWARD
MEDI Cholesky
&RASSCF
FileOrb = $CurrDir/cation_CASSCF.JobIph
Title
ANO-L-pVTZ CAS(12,12) STV2
NActEl
12 0 0
Thrs
1.0e-06 1.0e-03 1.0e-04
Inactive
93
Ras2
12
CiRoot
7 7 1
Symmetry
1
Spin
1
OrbListing
Nothing
JobIph
However, the calculation seems to start from the scratch. Could you please tell me if there is any way to restart a CASSCF from an unconverged job?
If that is not possible, would it help to submit a job with lower the convergence criteria, and then read the corresponding converged JobIph file with the required criteria?
thanks for the help
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Try copying the JobIph as JobOld, and do not specify FileOrb:
>> COPY $CurrDir/cation_CASSCF.JobIph $Project.JobOld
&RASSCF
Title
...
JobIph
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