Techmint Blog: g09

g09

Showing posts with label g09. Show all posts

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...

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...

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

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...

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...

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 ...

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

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

There are a few reasons to like gaussian, and many reasons not to. Gaussian is fast, and their whitepapers are great resources for learning...

Most people would use a precompiled and pre-installed copy of gaussian on their local computational grid. If you do, however, purchase your ...

Example -- I want to do explicit solvent modelling of methanol in water. This is obviously an articifical approach, but generally applicable...