An electronic structure program for studying intermolecular interactions
Alston J. Misquitta and Anthony J. Stone
with many important modules and contributions from Robert Bukowski, Wojciech Cencek and others.
CamCASP (Cambridge package for Calculation of Anisotropic Site Properties) is a collection of scripts and programs written by Alston Misquitta and Anthony Stone for the calculation ab initio of distributed multipoles, polarizabilities, dispersion coefficients and repulsion parameters for individual molecules, and interaction energies between pairs of molecules using SAPT(DFT). The program is still being actively developed. In addition to the programs included in the package, CamCASP uses some other programs: Orient, and an ab initio program, normally Dalton or NWChem or Psi4. See the user's guide, included in the package or available separately from http://www-stone.ch.cam.ac.uk/documentation/camcasp/users_guide.pdf, for full details.
Version 6.0, with many enhancements and improvements, is now available from gitlab.com. To clone the package into a new empty directory, e.g. camcasp6.0, use the command
git clone https://gitlab.com/anthonyjs/camcasp.git camcasp6.0
If you require the version for Mac OS, the command is slightly different:
git clone https://gitlab.com/anthonyjs/camcasp.git \ --branch CamCASP-6.0-macos camcasp6.0
See the INSTALL.md file for installation instructions, and the User's Guide in the docs directory for full information about using the program.
Some directory information:
|basis/||Basis set libraries|
|bin/||Scripts and binaries|
|data/||Data needed by some of the programs.|
|methods/||CamCASP data for various procedures, and template cluster files.|
|tests/||Test scripts. See tests/README for details.|
Version information is in: VERSION
Record of changes is in: ChangeLog