Firefly and PC GAMESS-related discussion club


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



Re^2: Alternative NBO code / molden-format

PeterP
peter.pyridin@gmx.de


Hello Wenli,

thank you for your reply, that helped a lot! I did not even consider to use the molden program itself as i never used it before. But it works fine...

Concerning the "janpa" code .. well: It works. It first of all calculates Mulliken and Lowdin populations (from density matrix and overlap matrix), then creates NAOs and computes Natural charges / NPA. It also computes the Wiberg/Mayer bond orders.

I performed a small job on Methylamin (RHF/3-21G) and checked the results (all of the mentioned above) against Firefly-Results and (Weinholds) NBO results. They fit quite good.

But the results from my Iron-complex (PEB0 /def2-SVP) did not match. Lowdin pop are different, NPA and the wiberg bond orders are partially completely different. Maybe someone has an idea why this is the case ?


Best regards,
PeterP


[ Previous ] [ Next ] [ Index ]           Wed Mar 9 '16 4:43pm
[ Reply ] [ Edit ] [ Delete ]           This message read 255 times