Scripts for Gaussian: Difference between revisions
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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]] | |||
Revision as of 12:04, 24 March 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