Molcas Forum

David

Member

Registered: 2017-05-16

Posts: 86

[SOLVED] excited-states solvent effects with PCM model

The molcas 8.0 manual states that the ground state should be computed firstly and then go to the excited-state, example is as follows.  For my system I want to let a n orbital of carbonyl in the active space, however, in the situation of ciroot "1 1 1", I could not place n orbital in the active orbital, although I have exchange the orbital. so I want to know keyword ciroot value in the first RASSCF module if it must be "1 1 1", can I  use "2 2 1" or "3 3 1"?

&GATEWAY
Title= Acrolein molecule
coord = acrolein.xyz; basis = STO−3G; group= c1
RF−input
PCM−model; solvent= water
End of RF−input
&SEWARD
&RASSCF
Spin= 1; Nactel= 6 0 0; Inactive= 12; Ras2= 5
CiRoot= 1 1 1
&CASPT2
Multistate= 1 1
RFPert
&RASSCF
Spin= 1; Nactel= 6 0 0; Inactive= 12; Ras2= 5
CiRoot= 5 5 1
RFRoot= 5
NONEquilibrium
&CASPT2
Multistate= 1 5
RFPert

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,203

Re: [SOLVED] excited-states solvent effects with PCM model

You can use state-average, but make sure you specify "RFRoot = 1" to equilibrate the solvent with the ground state (or your initial state if different).

David

Member

Registered: 2017-05-16

Posts: 86

Re: [SOLVED] excited-states solvent effects with PCM model

Thanks a lot for your reply, Ignacio.