[Columbus] non-adiabtic coupings: cartesian coordinates and internal coordinates

[Hans Lischka]

Dear Yafu,

The transformation is the same as for the gradient. I am attaching the 
Pulay paper where this is described.

Best regards, Hans

On 11/6/2017 10:25 AM, guanyafu at dicp.ac.cn wrote:
> Hello Everyone,
>      In Columbus, one can get two sets of non-adiabtic coupings: 
> cartesian coordinates and internal coordinates.
>      I'm wondering how these two sets of couplings are related and how 
> to convert one into the other.
> Thanks.
> ------------------------------------------------------------------------
> Yafu Guan
> State Key Laboratory of Molecular Reaction Dynamics
> Dalian Institute of Chemical Physics, CAS
> Dalian 116023, China
> Tel.: +86-411-84379733
> 
> 
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> 

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