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Showing posts with label
egradvec
.
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Showing posts with label
egradvec
.
Show all posts
05 February 2014
551. Very Briefly: Getting ECCE to work with Gaussian 09 (G09) part 3: Energy gradients (EGRADVEC)
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This is a really simple fix to make ECCE return the energy gradient vectors for geometry optimisation jobs in G09: Edit apps/scripts/parse...
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