Firefly and PC GAMESS-related discussion club


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


Re^5: How to check atom sp-character from output file

Leira Ruth A. F.
leiraruth@gmail.com

Dear Luca,

I viewed your file and, indeed, i did not find the string when I used 'ORBITAL' only. But attached here is one of my outputs and I think there really is no MOLECULAR ORBITALS string in it. I tried to check all my outputs in DFT and each did not have..

Sincerely,
Leira

On Sun May 26 '13 10:45am, Luca Maidich wrote
---------------------------------------------
>Dear Leira,
>indeed if you look for "MOLECULAR ORBITAL" string using the singular you end up where you say, but if you look for "MOLECULAR ORBITALS" string (plural) you arrive in the section I was telling you about. Please find attached in zip format input/output file proving this.

>Kind Regards
>Luca

This message contains the 251 kb attachment
[ cpd.out ]

[ Previous ] [ Next ] [ Index ]           Mon May 27 '13 3:22am
[ Reply ] [ Edit ] [ Delete ]           This message read 880 times