Firefly and PC GAMESS-related discussion club

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

Re^2: A Problem with 2D PES scan

Yura Vishnevskiy

On Wed Dec 26 '12 0:04am, sanya wrote
>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?

DLCTOL=1D-9 ORTTOL=1D-9 does not solve the problem.

>>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.

Black box methods are everywhere. You do know what I an talking about. And please, in this particular question, let me decide which approximation I need.

[ Previous ] [ Next ] [ Index ]           Wed Dec 26 '12 0:59am
[ Reply ] [ Edit ] [ Delete ]           This message read 915 times