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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
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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.
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