We are pleased to announce the release of version 6.0 of CamCASP: the
Cambridge package for Calculation of Anisotropic Site Properties.
CamCASP is a collection of scripts and programs written by Dr Alston
Misquitta and and Prof. 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, and version 6.0 has many new features to make it
more efficient and versatile, including:
Calculation of the exchange-induction energy without the S^2
approximation.
Improvements in the BS-ISA (basis-set iterated stockholder atoms)
algorithm.
ISA-based static and imaginary-frequency distributed polarizabilities
and dispersion models.
Distributed density overlap from ISAs and improvements in fitting
procedures for atom-atom repulsion models.
Interface with Psi4. SAPT(DFT) and delta-HF energies directly through
the Psi4 package.
Built-in methods for many important calculation-types, easily modified
for custom variations on the standard procedures, and accessed
straightforwardly through the standard cluster data file.
Integration with Orient 5.0.
Increased range of basis sets in the CamCASP library.
For full details see the CamCASP 6.0 Users' Guide, provided with the
CamCASP package and also available separately at
http://www-stone.ch.cam.ac.uk/documentation/camcasp/users_guide_6.0.pdf
The CamCASP package can be obtained very easily from gitlab.com. On a
Linux machine, change to a suitable directory, and to clone the package
into a new subdirectory, e.g. CamCASP-6.0, use the command
git clone https://gitlab.com/anthonyjs/camcasp.git CamCASP-6.0
Subsequent updates can be obtained by changing to the CamCASP directory
and using the command
git pull
See the file INSTALL included with the package or INSTALL.md in the
CamCASP gitlab wiki for installation instructions.
In addition to the programs included in the package, CamCASP uses the
Orient program to carry out localization and other manipulations of
distributed polarizabilities and intermolecular potentials generally, as
well as optimizing geometries of molecular dimers and clusters using
these potentials. Orient can also be obtained from gitlab.com, using
git clone https://gitlab.com/anthonyjs/orient.git
For use with CamCASP it is only necessary to make the Orient executable
available to CamCASP. For other uses of Orient, see the program manual
included with the Orient package.
CamCASP also needs an ab initio SCF code to evaluate the wavefunctions
of the molecules being studied. We currently recommend Psi4, but NWChem
and Dalton can also be used.
Anthony Stone and Alston Misquitta
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