CamCASP

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Anthony & Alston => CamCASP

CamCASP is a suite of programs designed to calculate interaction energies between pairs of molecules, molecular properties (multipoles and frequency-dependent polarizabilities) in single-site and distributed form, and thence to construct atom--atom potentials.

Here's a partial list of the capabilities of the program:

  1. Interaction energies of dimers using SAPT(DFT) --- a symmetry-adapted perturbation theory based on density functional theory and time-dependent density functional theory.
  2. Molecular properties:
    1. Distributed multipole moments
    2. Distributed frequency-dependent polarizabilities
    3. Point-to-point frequency-dependent polarizabilities
    4. Distributed dispersion models
  3. Energy scans
  4. Atom--atom potentials

Notes about CamCASP and related programs