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#1 2019-05-19 01:20:54
- abid
- Member
- Registered: 2015-11-12
- Posts: 41
Solvent effects
Dear All
I want to add solvent effects in my calculations. My solvent is acetonitrile and I am calculating X-ray absorption spectrum. How can I do this for my calculations
Thank you very much
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#2 2019-05-20 07:23:48
- LucaBabetto
- Member
- Registered: 2018-11-21
- Posts: 31
Re: Solvent effects
Have you tried taking a look at this section in the manual?
http://www.molcas.org/documentation/manual/node126.html
With other (DFT) software I usually use PCM (or similar) models and I always had good results, so I'd suggest starting with that.
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