Skip to content

Scripts / Fortran Codes

Available Scripts & Fortran Codes

File Software Type Description Download
g09.sh Gaussian Bash Script PBS submission script for Gaussian jobs. Works on any PBS system with minor path changes. g09.sh
gamess.sh GAMESS Bash Script PBS submission script for GAMESS jobs. Works on any PBS system with minor path changes. gamess.sh
orca.sh ORCA Bash Script PBS submission script for ORCA jobs, including handling of the initial guess orbitals (.gbw) file. Works on any PBS system with minor path changes. orca.sh
orca-start.sh ORCA Bash Script Same as orca.sh, for a fresh start with no initial guess orbitals (.gbw) file provided. orca-start.sh
nmr.sh Gaussian Bash Script Driver script for extracting NMR shift data from Gaussian NMR log files. Run bash nmr.sh for usage instructions. nmr.sh
nmr-shift.f90.back Gaussian Fortran Code Extracts NMR shielding/shift values from a Gaussian NMR log file. Called by nmr.sh. nmr-shift.f90.back
nmr-combine.f90.back Gaussian Fortran Code Combines NMR shift data across atoms/runs. Called by nmr.sh. nmr-combine.f90.back
orca-mos.sh ORCA Bash Script Generates Jmol-viewable molecular orbitals from an ORCA .gbw output, using orca-mo-script. orca-mos.sh
orca-mo-script ORCA Script Helper script called internally by orca-mos.sh to generate the Jmol orbital files — not normally run directly. orca-mo-script
operator-make.sh MCTDH Bash Script Builds the MCTDH operator file. Covered in detail in Operator File Generation. operator-make.sh
operator.f90.back MCTDH Fortran Code Fortran source used alongside operator-make.sh to build the MCTDH operator file. Covered in Operator File Generation. operator.f90.back
dis.f90 Gaussian → GAMESS Fortran Code Generates distorted GAMESS input files along each normal mode from a Gaussian frequency calculation, given a distortion factor. dis.f90
pop.f MCTDH Fortran Code Compile and place in bin/; run from an MCTDH propagation output directory to generate pop.dat, containing the population of each state vs. time. Covered in Population Analysis. pop.f

Adjusting for your system

These are working scripts from a specific PBS cluster setup, not generic templates. Before submitting a job, review:

  • Queue name, node/core count, and walltime in the PBS header (#PBS -l ...) of g09.sh, gamess.sh, orca.sh, and orca-start.sh
  • Module load lines and executable paths — these are specific to the cluster they were written for
  • Compiler used for the .f90 / .f files (e.g. gfortran) and where the resulting binary needs to live (pop.f in particular must end up on your $PATH, typically bin/, to be callable from an MCTDH output directory)

Ask a Question

Have a question about quantum chemistry, or anything discussed on this site? Send it our way and we will reply by email.

Prefer to fill it out directly? Open the form.