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March 31, 2020

Coordinate Scan fail for very small d... Log Out | Topics | Search
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WebMO Support Forum » Running WebMO Jobs » Job Options » Coordinate Scan fail for very small distance « Previous Next »

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Unregistered guest
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"?
Unregistered guest
Posted on Sunday, April 12, 2015 - 1:53 am:   

John Keller
Unregistered guest
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!

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