Firefly and PC GAMESS-related discussion club


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



Re: A Problem with 2D PES scan

sanya
sanya@photonics.ru


The molecule is really problematic for DLC generation due to the 2-3-4 angle (145 degrees). Did you try to tighten ORTTOL or DLCTOL?

>How to solve the problem? By the way, are there failsafe options for normal relaxed PES scans (without bonds breaking, using simple black box methods) so that I can do something more useful than endlessly adjusting keywords and options?

Black box methods are in Gaussian. Real quantum chemistry expects thinking and understanding rather than button pressing.


[ Previous ] [ Next ] [ Index ]           Wed Dec 26 '12 0:04am
[ Reply ] [ Edit ] [ Delete ]           This message read 888 times