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

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 is u...

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

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

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

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

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

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...

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

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...

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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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