shell scripts for data processing
generally written in csh to do specific tasks related to data processing for computational chemistry:
- a-change-metal: swaps one transition metal centre for a different one in an input file for ORCA program.
- a-checkfrequencies: check that a) geometry optimization converged and b) for presence of imaginary frequencies in hessian in output file for several different popular computational chemistry programs.
- a-eigenvec: get eigenvectors, their indices, and symmetry labels from a gamess-us calculation.
- a-getmpa: get Mulliken population analysis results from a Dirac calcuation.
- a-nwchem-to-aces3: get optimized geometry from nwchem output; build Aces3 ZMAT.