Firefly and PC GAMESS-related discussion club

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

Re^2: How to check atom sp-character from output file

Luca Maidich

Dear Leira,
good to know that you managed in your task :) I guess that the problem was just in the rendering of the molecule, if I'm not wrong every software has got his own threshold "to decide" if it has to draw a single/double/triple bond...usually I don't particularly trust the graphical rendering, I prefer measuring the distances (a bit old school, I know)
I guess that if you didn't change for particular reasons the type of output (if you don't know what I'm talking about probably you are using standard rules) I guess that with a search for the string "MOLECULAR ORBITALS" without quotes should do the work. Please remember that I-'m not sure if the suggestion I gave to you is reliable, hopefully someone else more experienced in the forum could help us in this sense.

Kind Regards

[ Previous ] [ Next ] [ Index ]           Sat May 25 '13 8:34pm
[ Reply ] [ Edit ] [ Delete ]           This message read 654 times