cfour: Software for quantum chemical modeling

Overview of package

Package:	cfour
Description:	Software for quantum chemical modeling
For more information:	http://slater.chemie.uni-mainz.de/cfour/index.php?n=Main.HomePage
Categories:	Chemistry
License:	Proprietary

General Usage

CFOUR (Coupled-Cluster techniques for Computational Chemistry) is a program package for performing high-level quantum chemical calculations on atoms and molecules. The major strength of the program suite is its rather sophisticated arsenal of high-level ab initio methods for the calculation of atomic and molecular properties. Virtually all approaches based on Moller-Plesset (MP) perturbation theory and the coupled-cluster approximation (CC) are available; most of these have complementary analytic derivative approaches within the package as well.

This module will add the various cfour commands (xcfour, etc) to your path.

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                NOTE

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This is restrictively licensed software and is NOT available to all users of the cluster. If you get an error after doing a module load of this package, you are NOT on the list of authorized users. If you or your research group wish to use this software, please obtain a license and have the license holder contact hpcc-help@umd.edu to add you to the list of authorized users.

Available versions by cluster

This section lists the available versions of the package cfouron the UMD HPC clusters.

Versions available on the Zaratan cluster

Version	Module tags	CPU(s) optimized for	GPU ready?
19	19	x86_64	Yes