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Re^2: A Problem with 2D PES scan

Yura Vishnevskiy
yuri.vishnevskiy@gmail.com


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


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