Molcas Forum

David

Member

Registered: 2017-05-16

Posts: 85

optimization with PCM model

I have tried a acrolein molecule optimization with PCM model, however, it reports error after one cycle optimization, is there anything wrong with my input file? Thanks in advance!

&GATEWAY
 coord
 coord.xyz

 basis
 cc-pVDZ

 group
 nosym
  
  ricd

 RF-input 
 PCM-model 
 solvent 
 water
end  of  rf-input 
END OF INPUT

>>> Export MOLCAS_MAXITER=100
>>>>>>>>>>>>> DO WHILE <<<<<<<<<<<<<
&SEWARD
END OF INPUT

&SCF
END OF INPUT

&RASSCF
 nactel
 6 0 0 

 inactive
 12

 ras2
 5

 symmetry
 1

 spin
 1

 ciroot
 3 3 1

 rfpert

 rfroot
 1

 lumorb
 END OF INPUT

&ALASKA
END OF INPUT

&SLAPAF
 iter
 200

 cartesian
END OF INPUT
>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: optimization with PCM model

What kind of error does it report?

What is the root you want to optimize? I believe with your input you are equilibrating the solvent with root 1, but you are optimizing root 3. Check the output and set RlxRoot if necessary.