Scripts for Gaussian

go back to 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

• 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

• I, (Charles) would need someone to test this script. I use it to gather information of calculations. It is supposed to give a overview and give different kind of informations, such as: 1)fileName 2) Last time the file has been updated 3) how many steps have been done 4)Optimisation status. 5)Frequency status 6)Vectors calc. status. 7) Normal termination ? how many? 8) Errors? How many ? 9)Convergence status. 10) average step duration in real time (minutes) 11) number of processors used. 12 ) Memory used. 13) Version of Gaussian used. 14) TS calculation ? 15) JobID (on qs system). See the link: Big Brother