Scripts for Gaussian

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• 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

• 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. It associates fileName// path// Last time the file has been updated // how many steps have been done // Optimisation status. // Frequency status // Vectors calc. status. // Normal termination status// Errors // Convergence status // average step duration // number of processors used. // Memory used. // Version of Gaussian used. // TS calculation ? // JobID (on qs system) // Number of atoms // SCF cycles done in the last step. Download: Big Brother (run only from kimik2 otherwise it's too slow). 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