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Re: Negative nuclei repulsion energies in DPCM energy calculation

Alex Granovsky
gran@classic.chem.msu.su


Dear Tatiana,

actually, this is redefined nuclear repulsion term, namely,
the repulsion of bare nuclei plus PCM's interaction of nuclei
with polarization charges caused by nuclei. It can be either  
positive or negative, there are no restrictions.


Kind regards,
Alex Granovsky




On Tue Mar 11 '14 12:55pm, Tatiana Alieva wrote
-----------------------------------------------
>Dear Alex and Firefly Team,

>Why are nuclei repulsion energies negative in DPCM energy calculations?
>See the attached file.

>In the gas phase they are positive.

>Thank you in advance for your help and consideration!
>Tatiana

[ This message was edited on Thu Mar 13 '14 at 11:49pm by the author ]


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