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Missing analytical Hessian calculation #84

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ajkerr0 opened this issue Sep 21, 2016 · 1 comment
Closed

Missing analytical Hessian calculation #84

ajkerr0 opened this issue Sep 21, 2016 · 1 comment
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@ajkerr0
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ajkerr0 commented Sep 21, 2016

Just an idea for a feature that could be added. Very low priority. Since the analytical gradients are calculated, right now the Hessian is found via finite differences.

Analytical Hessian may give only slight enhancements to speed and accuracy.
ajkerr0 added a commit that referenced this issue Sep 22, 2016
@ajkerr0
Add analytical Hessian calculation for diagonal blocks
6669764 
Used for testing of issue #66.  Seems that the values I was getting in the Hessian are allowed.  Closing #66.  This is also related to #84, but not nearly robust enough to close it.
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ajkerr0 commented Oct 4, 2016

Refer to http://onlinelibrary.wiley.com/doi/10.1002/(SICI)1096-987X(19960715)17:9%3C1132::AID-JCC5%3E3.0.CO;2-T/abstract for the dihedral contribution

@ajkerr0 ajkerr0 closed this as completed in b5e1cdf Jan 8, 2019
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