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#1 2015-12-16 12:03:58
- EV
- Member
- Registered: 2015-12-16
- Posts: 2
Typical value of imaginary shift (IMAGinary) in CASPT2 calculations
Dear All,
I have a short question, what is a typical value for the imaginary
shift (option IMAGinary) in a CASPT2 calculation that one would set up.
Is it similar to "Shift", that is, from 0.1 to 0.3 ?
Many Thanks!
Best regards,
Evgeniy
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#2 2015-12-16 21:27:19
- Steven
- Administrator
- From: Lund
- Registered: 2015-11-03
- Posts: 95
Re: Typical value of imaginary shift (IMAGinary) in CASPT2 calculations
Usually you should only need a small shift, i.e. preferably less than 0.1.
However, in my experience, for transition metal complexes 0.1 is a typical value.
Always check the orbitals.
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#3 2015-12-17 13:18:55
- EV
- Member
- Registered: 2015-12-16
- Posts: 2
Re: Typical value of imaginary shift (IMAGinary) in CASPT2 calculations
OK, thanks!
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