|Posted on Sunday, April 12, 2015 - 1:35 am: |
So I am trying to make a Energy Potential Surface for Dihydrogen. The assignment requires a scan from 0.1 A to 7.0 A over a series of steps. Every time I run the job I get the "Bad geometry" error. Is there anyway to do a coordinate scan for pair of molecules that are technically "way too close"?
|Posted on Sunday, April 12, 2015 - 1:53 am: |
|Posted on Monday, April 13, 2015 - 5:57 pm: |
I assume you're using Gaussian.. Try scanning more reasonable distances first. Like 0.8 to 2.0 in steps of 0.1. H-H distance of 0.1 seems extremely close!