Molcas Forum

Fancy

Member

From: Beijng.China

Registered: 2016-07-09

Posts: 15

About solvent effect

Hello,everybody. Recently in my work, I calcualted the solvent effect of excited state by using CASPT2, the input file as following:

End of basis
Low Cholesky
RF-Input
PCM-model
solvent
tetrahydrofuran
End of RF-input
&RASSCF &END
Spin
1
Nactel
10 0 0
Ras2
11
Inactive
79
LumOrb
CIroot
1 1 1
Thrs
1.0e-05,1.0e-1,1.0e-1
&CASPT2 &END
 Multistate
 1 1
 Frozen
 32
IPEAshift
 0.25
Imaginary
 0.1
RFPert
Noprop
&RASSCF &END
TITLE
 use scforb
 Spin
   3
 Nactel
 10 0 0
 Ras2
 11
 Inactive
 79
 LumOrb
 CiRoot
 8 8 1
Thrs
 1.0e-05,1.0e-1,1.0e-1
RFRoot
1 2 3 4 5 6 7 8
NONEquilibrium
&CASPT2 &END
 Multistate
 8 1 2 3 4 5 6 7 8
 Frozen
 32
IPEAshift
 0.25
Imaginary
 0.1
RFPert
Noprop
End of Input

However, the sovent effect is different even in the similar excited states, I wonder what's the main factor that effect the sovent effect?  the weight of state or the kind of excited state? or other factor?
thank you very much

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: About solvent effect

Please note that RFRoot takes a single value, so you are calculating all states with solvent relaxed on the ground state. MS-CASPT2 and RASSI don't really work with non-eq PCM, since they would require different RF for each state, and that's not supported as far as I'm aware.

Fancy

Member

From: Beijng.China

Registered: 2016-07-09

Posts: 15

Re: About solvent effect

So, if I want to calculate the solvent effect of every state(in this work the state number is in a State-Average task, I must do their CASPT2 work respectively as follows, right? Thank you very much.

End of basis
Low Cholesky
RF-Input
PCM-model
solvent
tetrahydrofuran
End of RF-input
&RASSCF &END
Spin
1
Nactel
10 0 0
Ras2
11
Inactive
79
LumOrb
CIroot
1 1 1
Thrs
1.0e-05,1.0e-1,1.0e-1
&CASPT2 &END
 Multistate
 1 1
 Frozen
 32
IPEAshift
 0.25
Imaginary
 0.1
RFPert
Noprop
&RASSCF &END
TITLE
 use scforb
 Spin
   3
 Nactel
 10 0 0
 Ras2
 11
 Inactive
 79
 LumOrb
 CiRoot
 8 8 1
Thrs
 1.0e-05,1.0e-1,1.0e-1
RFRoot
 X
NONEquilibrium
&CASPT2 &END
 Multistate
 1 X
 Frozen
 32
IPEAshift
 0.25
Imaginary
 0.1
RFPert
Noprop
End of Input

Last edited by Fancy (2019-05-29 07:25:13)

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: About solvent effect

That would be my guess.

Fancy

Member

From: Beijng.China

Registered: 2016-07-09

Posts: 15

Re: About solvent effect

Thank you very much