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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]]


* 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:
* Bash script is written to quickly gather information on gaussian calculations. Download: [[Big Brother]]. Example:


                     fileName  Idle Step opt Freq vect OK Err MaxF RMSF MaxS RMSS pr  avg memory  G? TS Mod  JobID now N.At  SCF  
                     fileName  Idle Step opt Freq vect OK Err MaxF RMSF MaxS RMSS pr  avg memory  G? TS Mod  JobID now N.At  SCF  

Revision as of 09:58, 4 June 2014

go back to Main Page, Group Pages, Feliu Maseras and Group, Computational Resources, 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
  • Bash script is written to quickly gather information on gaussian calculations. Download: Big Brother. 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
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