Firefly and PC GAMESS-related discussion club


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



Re^3: ERROR:**** THERE ARE ATOMS LESS THAN 0.100 APART, QUITTING... ****

Luca Maidich
luca.maidich@gmail.com


Dear Siddheshwar,
you're right, the formula is 3N-5 for linear systems and 3N-6 for others, where N is the number of atoms. I think I read somewhere (but don't remember where, I'm sorry) that it's not compulsory to use the exact number it is sufficient to use something different than 1 or 0...by the way, as I said before, I think that using the right number is a good practice :)

Kind Regards
Luca


[ Previous ] [ Next ] [ Index ]           Wed Jan 2 '13 3:15pm
[ Reply ] [ Edit ] [ Delete ]           This message read 828 times