Molcas Forum

Jacopo

Member

Registered: 2024-01-24

Posts: 1

RMS-CASPT2 Geometry optimization

Hello everyone,

I was trying to optimize a geometry via RMS-CASPT2. The .input file and the error in the .out file will be attached:

> EXPORT MOLCAS_MOLDEN=ON
> EXPORT MOLCAS_REDUCE_PRT=NO

> COPY $InpDir/$Project.xyz $WorkDir
> COPY $InpDir/$Project.key $WorkDir
> COPY /home/dascenzij/bin/melacu63.prm $WorkDir
> COPY $InpDir/$Project.JobIph $WorkDir
> COPY $InpDir/$Project.JobIph $WorkDir/$Project.JobOld 

&GATEWAY
 tinker
 basis=6-31G*
 group=nosym
 ricd

> EXPORT CONT=1
> export MOLCAS_MAXITER = 100
> Do while

&SEWARD
 DoAnalytical

&ESPF
 External = Tinker
 lamorok

&CASPT2
 maxiter = 300
 rmult = all
 imag = 0.2
 ipea = 0.0

> COPY $Project.JobMix $Project.JobIph

&ALASKA

&SLAPAF
 cartesian
 rHidden = 10.0

> COPY $WorkDir/$Project.xyz $InpDir/$Project.Final.xyz
> COPY $WorkDir/$Project.Espf.Data $InpDir
> COPY $WorkDir/$Project.JobIph $InpDir

> EXPORT EST=00$CONT
> If ( -FILE $Project.$EST )

> COPY $WorkDir/$Project.$EST $InpDir
> EndIf

> EXPORT EST=0$CONT
> If ( -FILE $Project.$EST )

> COPY $WorkDir/$Project.$EST $InpDir
> EndIf

> EVAL CONT=$CONT+1
> EndDo

And here is the error in the .out file:

Location: get_dArray

Data not defined: RASSCF OrbE

Any suggestion of what to do? The calculation stops this way after a couple of hours. I do have the .JobIph coming from an equal root CASSCF calculation at the very beginning. Thanks in advance!

Best Regards,
Jacopo

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,011

Re: RMS-CASPT2 Geometry optimization

Even if you have an initial JobIph file, you will need to perform a CASSCF calculation before CASPT2 at every iteration of the optimization (inside the Do while). I don't know if that is the only reason for the error.