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Showing posts with label
gaussian g09
.
Show all posts
Showing posts with label
gaussian g09
.
Show all posts
04 June 2015
609. NBO6 on a debian cluster (/w g09)
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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. ...
04 March 2014
561. b3pw91 in nwchem and g09
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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...
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...
550. Briefly: Getting ECCE to work with Gaussian 09 (G09) part 2: Geometry trace when using NoSymm
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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 fo...
17 December 2013
536. Briefly: Getting ECCE to work with Gaussian 09 (G09) part 1: frequency calcs
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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...
05 May 2012
137. Setting up Gaussian g09 on debian -- precompiled binaries
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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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