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#1 2019-09-26 21:43:54
- vinimart
- Member
- Registered: 2019-09-03
- Posts: 7
Specific basin analysis
Guys, can i study the interaction between two basins in a molecule? For example, repultion and/or attraction potentials, exchange-correlation energy, between two basins?
Thank you.
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#2 2019-09-27 00:57:41
Re: Specific basin analysis
The integration of functions like f(r,r') between two basins has not been implemented, sorry. (Such calculation must be extremely expensive and thus should has very limited practical value)
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