CamCASP

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

• CamCASP/How-To

• Notes on use of CamCASP

• CamCASP Bugs

• Known Bugs

• CamCASP To-Do list

• Programming

• Compilation

• Numerical Issues

• Releases and Branches

• PFIT

• Basis Sets