Alston J. Misquitta, Anthony J. Stone, and Andreas Hesselmann
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, Anthony Stone and Andreas Hesselmann 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, but also Molpro, Gaussian and GAMESS(US).
- Older Binary releases can be obtained at the GitLab site maintained by Prof Anthony Stone at https://gitlab.com/anthonyjs/camcasp
- The CamCASP Wiki https://wiki.ph.qmul.ac.uk/ccmmp/AJMPublic/camcasp contains a large number of tutorials.
CamCASP: an open-source software package for intermolecular interactions, molecular properties, and model building.
Copyright (c) 2004-2022 The CamCASP Developers.
The copyrights for code used from other parties are included in the corresponding files.
CamCASP is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public Licence as published by the Free Software Foundation, version 3.
CamCASP is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public Licence for more details.
You should have received a copy of the GNU Lesser General Public Licence along with Psi4; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
The full text of the GNU Lesser General Public Licence (version 3) is included in the COPYING.LESSER file of this repository, and can also be found here.
The main authors of CamCASP are:
- Alston J. Misquitta
- Anthony J. Stone
- Andreas Hesselmann
When using CamCASP please cite the following paper:
Ab Initio Atom–Atom Potentials Using CamCASP: Theory and Application to Many-Body Models for the Pyridine Dimer, Alston J Misquitta, Anthony J Stone, Journal of chemical theory and computation 12, 4184-4208 (2016).
For a BINARY install see the INSTALL_BIN.md file for installation instructions. See the User's Guide in the docs directory for detailed instructions on using the program.
Some directory information:
| directory | contains |
|---|---|
| basis/ | Basis set libraries |
| docs/ | Documentation |
| bin/ | Scripts and binaries |
| examples/ | Examples |
| 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