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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2022-06-11 13:37:37
- PIjush Karak
- Member
- Registered: 2022-04-18
- Posts: 10
nonadiabatic coupling is mass weighetd or not
Dear Developers,
Whether the printed nonadiabatic coupling in cartesian coordinates using ALASKA module is mass weighted or not.
Another query is how the norm(single value) was calculated from all the atom centered nonadiabatic coupling.
With regards,
Pijush
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#2 2022-06-13 09:33:34
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: nonadiabatic coupling is mass weighetd or not
The Cartesian gradients and couplings printed in ALASKA are *not* mass-weighted. The norm is simply the Euclidean norm of the 3N-dimensional vector, i.e. the square root of the sum of the square of each component.
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#3 2022-06-14 09:30:05
- PIjush Karak
- Member
- Registered: 2022-04-18
- Posts: 10
Re: nonadiabatic coupling is mass weighetd or not
Thank you very much.
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