Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



Negative nuclei repulsion energies in DPCM energy calculation

Tatiana Alieva
vishnevoe00@list.ru


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 contains the 42 kb attachment
[ water_E_DPCM1518.out ]


[ Previous ] [ Next ] [ Index ]           Tue Mar 11 '14 12:55pm
[ Reply ] [ Edit ] [ Delete ]           This message read 596 times