Re: CASSCF PCM excited state optimization


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Posted by Brian Solis on October 02, 2012 at 21:30:16:

In Reply to: Re: CASSCF PCM excited state optimization posted by Steven on September 19, 2012 at 09:25:49:

: : I wish to perform a geometry optimization in the presence of solvent to an excited state in a state-averaged CASSCF calculation. I currently have an optimized CASSCF PCM structure for the ground state, which I obtained using:

: : RF-Input
: : PCM-model
: : solvent = dichloroethane
: : End of RF-Input
: : ...
: : &RASSCF
: : rlxroot=1

: :
: : To optimize the molecule to an excited state I added the keyword "rfroot=5" (for S_4) and changed rlxroot=5 in &RASSCF.

: This alone will not calculate the 5th root, but I assume you are using the CIRoot keyword as well?
: It helps if you post your actual input... ;)


Yes I am using CIRoot. Here is the input file after the molecule specification. Keep in mind I am using the orbitals from a previous optimization (JobIph/cirestart).


>>> Set MaxIter 200 <<<
>>> Do While <<

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

&SEWARD
>>COPY $Project.JobIph $Project.JobOld
>>LINK FORCE $Project.JobOld JOBOLD

&RASSCF
jobiph
cirestart
nactel=14 0 0
inactive=58
ras2=11
ciroot
6 6
1 2 3 4 5 6
1 1 1 1 1 1
rfroot=5
rlxroot=5

>> COPY $Project.JobIph $Project.JobOld
>> LINK FORCE $Project.JobOld JOBOLD

&mclr
iter = 300

&alaska

&SLAPAF

>>> ENDDO <<



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if B is 1s22s22p1, what is Li?

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