About

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.