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#1 2017-06-26 14:47:36
- Robertpolly
- Member
- Registered: 2017-06-22
- Posts: 3
Is the BP86 functional available in MOLCAS
Hallo, I could not find the BP86 functional listed in the manual. Is it available in MOLCAS or not?
Many thanks for your help,
Robert
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#2 2017-06-26 18:33:32
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,079
Re: Is the BP86 functional available in MOLCAS
Unless it's called something else, it looks like it isn't. You have BPBE, which according to a comment in the code "Resembles popular BP86".
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#3 2017-06-27 06:50:20
- Robertpolly
- Member
- Registered: 2017-06-22
- Posts: 3
Re: Is the BP86 functional available in MOLCAS
Dear Ignacio, thanks a lot!
I was hesitant to use BPBE since the references for the functional are different for those given in TURBOMOLE.
Best regards,
Robert
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