AJMPublic/camcasp

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CamCASP

Authors:

• 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.

Obtaining CamCASP

The code is now available in a couple of ways:

1. Current binary (7.x) on GitHub: Use this version!

2. Binary of version 6.x on GitLab: This is publicly viewable. Page maintained by Prof Anthony Stone.

3. Source code on GitLab: This is not yet publicly viewable, but is viewable to collaborators. So if you are interested in a collaborative project then please get in touch with me.

What is CamCASP?

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:

1. Interaction energy calculations using SAPT(DFT). These can be done using a variety of algorithms and kernels.
2. Distributed multipoles: using the GDMA and ISA-DMA algorithms.
3. Distributed frequency-dependent polarizabilities: using the WSM and ISA-Pol algorithms.
4. Distributed dispersion models: using the WSM and ISA-Pol algorithms.
5. Atoms-In-A-Molecule decomposition of a molecular density using the BS-ISA algorithm.
6. Force-field development in combination with the Orient code.

These methods all have tutorials below.

User's Guides

• Version 6.0

• Version 5.8

• Version 5.9-dev (not fully updated)

Tutorials

• Potential Development

• Charge Transfer

• Iterated stockholder atoms (ISA)

• Multipoles: DMA and ISA

• Mulfit: Reducing the rank of charge models

• Polarization models

• Distributed molecular properties

  • Dispersion models for A..B complexes

• Using the Display module

• Interaction energy calculations

• Energy scans for Display

• The ENERGY-SCAN module

  • First-order energy scan: MC/DC case

  • pyridine dimer : ENERGY-SCAN ISA-based distributed density overlap

• Distributed polarizabilities using the ISA-Pol algorithm

• JSON

• Using CamCASP with ECPs

• Distributed density-overlap

• Ionization potentials and the Asymptotic-Correction

• CamCASP version information

The Cluster program

• Various operations using the Cluster program

Tutorials: Orient

• The Orient manual can be found on Prof Anthony Stone's website. A local copies are available here:

  • Version 4.8

  • Version 4.9

• The Orient Program (this may not be accessible)

• Orient: Energy Calculations

• Orient: Using the Display

• Orient: Compilation Instructions

• Second Virial Coefficients

• Basin-Hopping

• Geometry optimization

• Rotating (& transferring) data to and from a local-axis frame

Tutorial: OpenMM

• OpenMM

Development

• To-Do list

• Developers

• The GIT repo

Psi4: Examples

Here is a list of examples of Psi4 usage.

• Ar$_2$ interaction energies

• Using mid-bonds and user-defined basis sets with Psi4

• Ionization potential (IP) and AC-shift calculations

• SAPT(DFT) calculations with Psi4 1.2x

Installation and Testing:

• Installing Psi4 from source

• Bugs & Testing Psi4

Teaching and Articles

• Here are my lecture notes and tutorials on electronic structure methods.

• Some notes on Intermolecular Interactions.