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