Scripts for Gaussian: Difference between revisions
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* 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 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]] | |||
Revision as of 10:30, 12 April 2010
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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