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Re: A Problem with 2D PES scan


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.

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