Molcas Forum

ABQTrap

Member

Registered: 2023-03-19

Posts: 21

how to use the previous RASSCF hessian for the CASPT2 TS optimization?

Hi everyone

I'm new to Molcas software, I want to use the RASSCF hessian from previous frequencies calculation (RUNFILE), as  the initial hessian for the new CASPT2 geometric optimization for transition state. However, I'm not quite familiar with the keywords for input file, the job always failed, the output error information is "Location: gxRdRun. RunFile does not exist" in &SLAPAF module. Please check the input file, is there anything wrong? Many thanks!

>>> copy $CurrDir/1-C2H4-TS-casscf-freq.RunFile $Project.RunFile
&GATEWAY
coord=1-C2H4-TS.xyz  
basis=cc-pvtz
group=c1    
>>> Do While      
&SEWARD
>>>  IF  (  ITER  =  1  )  
&RASSCF
Charge = 0
Spin = 1
FILEORB = 1-C2H4-TS-casscf.INPORB
nActEl=2
Inactive=7
Ras2=2
>>> ENDIF
&RASSCF
Charge = 0
Spin = 1
nActEl=2
Inactive=7
Ras2=2
&CASPT2
&SLAPAF
oldforce
TS
>>> EndDo
&MCKINLEY
Perturbation
Hessian

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,012

Re: how to use the previous RASSCF hessian for the CASPT2 TS optimization?

The OLDFORCE keyword reads the Hessian from a file called RUNOLD (not RUNFILE), so in your first line copy the file as $Project.RunOld instead of $Project.RunFile (GATEWAY will remove RUNFILE anyway).

ABQTrap

Member

Registered: 2023-03-19

Posts: 21

Re: how to use the previous RASSCF hessian for the CASPT2 TS optimization?

The OLDFORCE keyword reads the Hessian from a file called RUNOLD (not RUNFILE), so in your first line copy the file as $Project.RunOld instead of $Project.RunFile (GATEWAY will remove RUNFILE anyway).

Thank you for your reply!

I've change the RUNOLD keywords in the input file, but unfortunately, it still failed. The error information is "Location: OldFcm, Did not find:Hess" in &SLAPAF module. My frequency job ended with "happy landing", I think the RUNFILE should have the hessian calculated. So I think some keywords in my input file are not correct. Could you check this input file? Thanks a lot.

>>> copy $CurrDir/1-C2H4-TS-casscf-freq.RunFile $Project.RunOld
&GATEWAY
coord=1-C2H4-TS.xyz  
basis=cc-pvtz
group=c1    
>>> Do While      
&SEWARD
>>>  IF  (  ITER  =  1  )  
&RASSCF
Charge = 0
Spin = 1
FILEORB = 1-C2H4-TS-casscf.INPORB
nActEl=2
Inactive=7
Ras2=2
&ALASKA
&SLAPAF
oldforce constant matrix
TS
>>> ENDIF
&RASSCF
Charge = 0
Spin = 1
nActEl=2
Inactive=7
Ras2=2
&ALASKA
&SLAPAF
TS
>>> EndDo
&MCKINLEY
Perturbation
Hessian

ABQTrap

Member

Registered: 2023-03-19

Posts: 21

Re: how to use the previous RASSCF hessian for the CASPT2 TS optimization?

Dear Ignacio, I also tried to use the hessian from another previous opt+freq job, this job was a transition state optimization and frequency calculation, and vibrational frequencies had one imaginary frequency. When I intended to read the opt+freq RUNFILE as RUNOLD for new TS optimization job, the error informations was "ERROR: OldFCM: nHess.ne.lHess", the input file keywords were just the same as the above one. Which part was wrong in the input file? I really appreciate your help.