Re: CASSCF PCM excited state optimization

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:
: : : 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 <<