Curse blogspot and the lack of revision control and backups! I lost my post when it was almost finished. So here's a briefer version. I ...
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Showing posts with label gaussian g09. Show all posts
Showing posts with label gaussian g09. Show all posts
561. b3pw91 in nwchem and g09
UPDATE: there was an error in the earlier version where I gave the wrong energy for the b3pw91 functional in nwchem. In the old version the...
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551. Very Briefly: Getting ECCE to work with Gaussian 09 (G09) part 3: Energy gradients (EGRADVEC)
This is a really simple fix to make ECCE return the energy gradient vectors for geometry optimisation jobs in G09: Edit apps/scripts/parsers...
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550. Briefly: Getting ECCE to work with Gaussian 09 (G09) part 2: Geometry trace when using NoSymm
I've made a couple of posts about how to modify ECCE to work better in general, but in particular with Gaussian 09 (G09). See here for ...
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536. Briefly: Getting ECCE to work with Gaussian 09 (G09) part 1: frequency calcs
I'm slowly looking at improving the support for G09 in ECCE. One of the things that haven't worked in the past is visualising freque...
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137. Setting up Gaussian g09 on debian -- precompiled binaries
Most people would use a precompiled and pre-installed copy of gaussian on their local computational grid. If you do, however, purchase your ...
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