cctk simplifies routine tasks in computational quantum chemistry such as:

  • file parsing and conversion (Gaussian .gjf and .out, Orca .inp, .mol2, .xyz, .pdb, .mae)

  • generating input files:
    • screening of methods and basis sets

    • automated resubmission of failed jobs

    • replacement of one functional group with another

    • systematic enumeration of conformers

    • potential energy surface scans

  • output file analysis:
    • job completion status and timings

    • extraction of geometries during optimizations or along IRCs

    • determination of bond lengths, angles, or dihedrals

    • calculating NMR shifts via linear scaling

    • molecular properties along reaction coordinates (e.g., charges)

cctk was written in Python 3 by Corin Wagen and Eugene Kwan to replace an endless number of ad hoc scripts.

How to cite:

Wagen, C.C.; Kwan, E.E. cctk 2020, www.github.com/ekwan/cctk.