| Package: | cfour |
|---|---|
| Description: | Software for quantum chemical modeling |
| For more information: | http://slater.chemie.uni-mainz.de/cfour/index.php?n=Main.HomePage |
| Categories: | |
| License: | Proprietary |
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.
**************************************************** NOTE **************************************************** 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.
This section lists the available versions of the package cfouron the different clusters.
| Version | Module tags | CPU(s) optimized for | GPU ready? |
|---|---|---|---|
| 19 | cfour/19 | x86_64 | Y |