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#1 2020-02-03 15:54:24
- Leo
- Member
- Registered: 2018-11-20
- Posts: 15
Mayer Analysis of free-valence
Dear all,
is Mayer's calculation of the bond order and free valence index implemented in Molcas or OpenMolcas?
Kindest regards,
Leonardo
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#2 2020-02-27 10:13:16
- valera
- Administrator
- Registered: 2015-11-03
- Posts: 127
Re: Mayer Analysis of free-valence
Leo,
yes, it does. it was released in Molcas 7.8, but due to low interest and some uncertainties in the form of DM, which should be used, it was never advertised.
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