Molcas Forum

Paulami

Member

Registered: 2024-05-23

Posts: 2

CASSCF/PCM optimisation of excited states

Hi All,
I was trying to optimize third triplet state of the molecule of my interest with (14,12) active space using ciroots 20 at PCM-water. I have used this input:

>>> EXPORT MOLCAS_MOLDEN = ON
  
&GATEWAY
coord=$Project.xyz
basis=ANO-L-VDZP
group = C1

&RF-Input
PCM-model
solvent = water
End of RF-Input

>   EXPORT MOLCAS_MAXITER=40
>   Do   while

&SEWARD
>>COPY $Project.JobIph $Project.JobOld

&RASSCF
jobiph
cirestart
nactel=14 0 0
inactive=60
ras2=12
ciroots = 20 20 1 
rfroot = 3
rlxroot=3 
NONEquilibrium
 ITERation
 100 100 
        
>> COPY $Project.JobIph $Project.JobOld
             
&mclr 
iter = 300

&alaska
&SLAPAF
cartesian
    
> ENDDO
    
>>> EXPORT MOLCAS_MOLDEN = ON

But it is showing me

.##################################.
.# Requested module not available #.
.##################################.

Excited state optimization with CASSCF/PCM is not available in OpenMolcas, version: 22.10?

Thanks
Paulami Ghosh.

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,202

Re: CASSCF/PCM optimisation of excited states

Remove the ampersand in "&RF-Input", there's no module called RF-Input, it's just a keyword inside GATEWAY.

Paulami

Member

Registered: 2024-05-23

Posts: 2

Re: CASSCF/PCM optimisation of excited states

Thanks for your suggestion. But when I am removing the & from RF-Input, then the error is "Data not defined: RCTFLD" and the calculation has stopped. I used the following input:

>>> EXPORT MOLCAS_MOLDEN = ON

&GATEWAY
coord=$Project.xyz
basis=ANO-L-VDZP
group = C1

RF-Input
PCM-model
solvent = water
End of RF-Input

>   EXPORT MOLCAS_MAXITER=40
>   Do   while

&SEWARD
>>COPY $Project.JobIph $Project.JobOld

&RASSCF
jobiph
cirestart
nactel=14 0 0
inactive=60
ras2=12
ciroots = 20 20 1
rfroot = 3
rlxroot=3
NONEquilibrium
 ITERation
 100 100

>> COPY $Project.JobIph $Project.JobOld

&mclr
iter = 300

&alaska
&SLAPAF
cartesian

> ENDDO

>>> EXPORT MOLCAS_MOLDEN = ON

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,202

Re: CASSCF/PCM optimisation of excited states

If you're using NONEquilibrium, you need to do a calculation in equilibrium first to get the "static" reaction field, e.g.:

&GATEWAY
  RF-Input
  ...
  End of RF_Input

&SEWARD

&RASSCF
  ...
  RFRoot = 1

&RASSCF
  ...
  RFRoot = 3
  NONEquilibrium