Firefly and PC GAMESS-related discussion club


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



solvent effect

David G.
david.grifith@gmail.com


Hi

As a test to understand how Firefly does compute and consider solvent effects the free energy of HF diatomic molecule has been calculated in gaseous state, water, and benzene to compare the results.

free energy of HF (gaseous) : -100.426656 - 18.394/2625.5 = -100.433662 H
free energy of HF (water): -100.433893 H
free energy of HF (benzene): -100.430009 H

we expected a larger difference between the values in water and benzene since HF is a highly polar molecule. I have attached the input/output files and I appreciate any comment to help us how to improve the results if it looks unwise in this state. Many Thanks


Sincerely, David





This message contains the 50 kb attachment
[ HF.zip ]


[ Previous ] [ Next ] [ Index ]           Thu Feb 13 '14 6:33am
[ Reply ] [ Edit ] [ Delete ]           This message read 672 times