Scripts for Gaussian

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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