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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2016-03-10 16:38:47
- sethio
- Member
- Registered: 2016-01-20
- Posts: 2
Orbital-Free Embedding (OFEMbedding) calculation
Hi all,
I want to calculate ion A with CASSCF/CASPT2 and environment B as embedding potential, as a sample in Test/input/test821.input file. Instead of take into account the environment by molecule or ions or solvent, I want to take into account point charge as embedding potential (rho B). Is it possible to make point charge embedding? Could you give me the example how to do it.
Thank you in advance.
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#2 2016-03-10 19:45:58
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,012
Re: Orbital-Free Embedding (OFEMbedding) calculation
I don't think OFE has anything to do with point charges. If you want point charges, you have to derive them separately and include them with XField or ESPF. To derive point charges there isn't a single method, you'll have to decide which one is best for your purposes (and you can also use ESPF for that).
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