Scripts for Gaussian: Difference between revisions
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* 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 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]] | * 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]] (run only from kimik2 otherwise it's too slow) | ||
Revision as of 13:14, 3 February 2011
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 (run only from kimik2 otherwise it's too slow)