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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2019-09-04 15:35:27
- David
- Member
- Registered: 2017-05-16
- Posts: 84
[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
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#2 2019-09-05 08:08:57
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,079
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).
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#3 2019-09-06 01:35:14
- David
- Member
- Registered: 2017-05-16
- Posts: 84
Re: [SOLVED] excited-states solvent effects with PCM model
Thanks a lot for your reply, Ignacio.
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