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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2021-02-12 11:40:53
- vkj
- Member
- Registered: 2019-04-10
- Posts: 29
wavefunction Overlaps at different geometries
Is it possible to compute wavefunction overlaps of wavefunctoins at different geometries. In the paper "Efficient and Flexible Computation of Many-Electron Wave Function Overlaps" Plasser et al talk abt an interface to MOLCAS/OpenMOLCAS, but i cant figure out from the paper or molcas manual what module/procedure to use .
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#2 2021-02-12 12:28:38
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: wavefunction Overlaps at different geometries
Not with MOLCAS/OpenMOLCAS alone, because it's missing the overlap integral between the basis functions at the different geometries. If you ignore this, you can do it with RASSI.
In that paper I think they refer to WFOverlap: https://sharc-md.org/?page_id=335, but I don't know whether that considers the change in basis functions...
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