Editing Scripts for Gaussian

go back to [[Main Page]], [[Group Pages]], [[Feliu Maseras and Group]], [[Computational Resources]], [[Scripts]],



==  Charles Scripts  ==
I will finish this section properly and update the file soon :) 

I wrote a set of scripts that are useful for people who work with gaussian. It can ve found here, as a zip file that contains the scripts. To use them, you will need:
- a file ~/exclusion that contains generic patterns you want to ignore
- a directory ~/temp/ that you do not use for ANYTHING else.

* Bash script to extract basic information about a gaussian job, like basis/method, symmetry, SCF energies, Convergence, Frequency info, No. of Negative eigenvalues etc. [[si]]

* bash script to read a gaussian output and convert in to a xyz file. Use it to see big optimizations in molden (molden cannot read output files properly sometimes). It contains the energy profile but not the convergence criteria. [[gaussian2molden]]

* Bash script is written to quickly gather information on gaussian calculations. Download: . Example:

                     fileName   Idle Step opt Freq vect OK Err MaxF RMSF MaxS RMSS pr  avg memory  G? TS Mod  JobID now N.At  SCF 
 01                   a_0.out 3031.9   50  OK   OK   OK  3   1  YES  YES  0.3  YES  4 165. 7000MB 9A2  0   0             214   11  
 02                a_0_X3.out 2717.3    7   -    -    -  1   0    -    -    -    -  4 34.7 7000MB 9A2  0   0             214   16  
 03              a_0_solv.out 1088.8    1   -    -    -  1   1    -    -    -    -  4 599. 3500MB 9A2  0   0             214   22

==  Others Scripts  ==

* AWK script to get the [[energies]] of a Gaussian output.

* AWK and cshell/bash scripts to move from a Macromodel conformational search to inputs for Gaussian. [[Macromodel_to_gaussian]]


== Goodvibes. Funes and Paton script for thermodynamic parameter calculations.  ==

This script allows to change the temperature, the concentration (or pressure), the approximation for vibrational entropy (from harmonic to quasiharmonic following the methodology of Grimme or Truhlar), and other features.

Please, go to the tutorial page:

https://github.com/bobbypaton/GoodVibes/blob/master/README.md

You can download the script on the page:

https://github.com/bobbypaton/GoodVibes

== Pyssian and pyssianutils  ==

pyssian is a python library for parsing inputs and outputs of gaussian as well as creating input files and cube files. 

pyssianutils is a collection of scripts created with the pyssian library. Some are adapted to how we submit calculations within the cluster at this moment (year 2021). 

pyssian urls:  [https://github.com/maserasgroup-repo/pyssian code] [https://maserasgroup-repo.github.io/pyssian/ docs] [https://pypi.org/project/pyssian/ PyPI]

pyssianutils urls:   [https://github.com/maserasgroup-repo/pyssian-utils code] [https://maserasgroup-repo.github.io/pyssian-utils/ docs]