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Showing posts with label g09. Show all posts
Showing posts with label g09. Show all posts
03 August 2016

630. Making MO figures in gabedit using fchk files from gaussian on Windows XP

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The goal is to show how to make pretty figures of MOs from Gaussian computations using GabEdit. This is a write-up for a colleague whom i...
18 January 2016

626. Briefly: Gaussian and cloud computing -- Gaussian G09D with Slurm on aws/ec2

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Note: you may want to install awscli and euca2ools . I didn't, so I don't actually know whether they are useful. My instructions ...
1 comment:
28 August 2015

623. Comparing frequency calculations in G09 and NWChem -- the importance of grid density

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The vibrational entropy term will differ between calculations done in gaussian and nwchem unless you use " grid xfine " in nwchem...
04 June 2015

610. Opening G09 output files in ECCE. A rough method

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Update: Note that one thing that's not recognised at the moment are the MOs. Somehow I don't think that should be too difficult. Li...
09 April 2014

570. Briefly: restarting a g09 frequency job with SGE, using same queue

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I've had g09 frequency jobs die on me, and in g09 analytical frequency jobs can only be restarted using the .rwf. Because the .rwf files...
6 comments:
05 February 2014

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...
04 November 2013

525. Briefly: rotating molecule during optimisation in Gaussian

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Most people who have used gaussian will be familiar with molecules that are rotated multiple times during optimisation. Occasionally,  the m...
17 September 2013

514. Extracting Frequency data from a gaussian 09 calculation for gnuplot

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This is another python script. Say you've done a computation along the lines of this: #P rBP86/GEN 5D Pseudo(Read) Opt=() Freq =() S...
4 comments:
05 September 2013

513. Extracting data from a PES scan with gaussian

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There are a few reasons to like gaussian, and many reasons not to. Gaussian is fast, and their whitepapers are great resources for learning...
14 comments:
11 June 2013

446. B3LYP and WAH -- the confusion

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Quite a while back I was looking at the WAH (Wilson-Amos-Handy) functional, and while it turned out to be a bit more complicated than I had ...
2 comments:
06 June 2012

177. Jerry-rigging g09 UV/VIS spectra in gnuplot and/or octave

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EDIT: I had a nicer post with lots of figures before. Because I realised that the data is good enough to be included in a future paper we...