AJM Main (may not be accessible without credential checks)
Alston J. Misquitta (Queen Mary), and
Anthony J. Stone (Cambridge)
The code also has parts written by others. In particular we use the GAMINT module from the GAMESS(US) code. This was provided to us by Wojtek Cencek (then at the University of Delaware). Other modules were based on parts of very early versions of the SAPT(DFT) code in SAPT2016, but this code is very different from CamCASP and has evolved considerably.
What is CamCASP?
The CamCASP program is in a state of transition to a GitLab page. Earlier versions of the code can be obtained through this page. Here you will find information about how to use the code. Over the last few years we have been writing many detailed tutorials on CamCASP and related codes like Orient. As these are research codes, it can sometimes be difficult to use them. Here is where the tutorials on these pages may help.
CamCASP focuses on intermolecular interactions: computational methods, algorithms for molecular properties, and algorithms to help build models from these. These models could then be used in simulations of complex systems using codes such as OpenMM and, soon (we hope), Tinker and Tinker-HP.
Some of the capabilities of CamCASP are:
- Interaction energy calculations using SAPT(DFT). These can be done using a variety of algorithms and kernels.
- Distributed multipoles: using the GDMA and ISA-DMA algorithms.
- Distributed frequency-dependent polarizabilities: using the WSM and ISA-Pol algorithms.
- Distributed dispersion models: using the WSM and ISA-Pol algorithms.
- Atoms-In-A-Molecule decomposition of a molecular density using the BS-ISA algorithm.
- Force-field development in combination with the Orient code.
These methods all have tutorials below.
- Version 5.9-dev (not fully updated)
The Cluster program
The Orient manual can be found on Prof Anthony Stone's website. A local copies are available here:
The Orient Program (this may not be accessible)
Rotating (& transferring) data to and from a local-axis frame
Here is a list of examples of Psi4 usage.
Installation and Testing:
Teaching and Articles
Here are my lecture notes and tutorials on electronic structure methods.
Some notes on Intermolecular Interactions.