Software at OSC |
COLUMBUSIntroductionCOLUMBUS is one of the most flexible ab initio electronic structure program suites. It is designed for highly accurate computations and the latest version can perform multiconfiguration self-consistent field, multireference perturbation theory, multireference coupled-cluster, and multireference configuration interaction calculations. Geometry optimizations, vibrational frequencies, one-electron properties, and solution modeling are available. It performs well on open shell and excited state systems and can model relativistic effects. The COLUMBUS Home Page has additional information. VersionVarious versions are installed at OSC. AvailabilityCOLUMBUS is available on Glenn. UsageUsers are not required to complete a license agreement. Location The root of the COLUMBUS directory tree is
/usr/local/Columbus/. module load columbus Examples Examples are in the examples subdirectories. A general purpose batch script for a production job of COLUMBUS is also available in examples subdirectory. This script executes argos, cidrt, tran, ciuft, cisrt, and ciudg. Users should edit their copy of this script to modify the shell variables INPUT and RESULT. INPUT specifies the path of the required input files: argosin, cidrtky, mocoef, cisrtin, and ciudgin. RESULT specifies the subdirectory of INPUT that will contain the copied output files: argosls, cidrtls, tranls, ciuftls, cisrtls, ciudgls, civout, and civfl. Optimal Performance COLUMBUS jobs should be submitted as single processor or single node. Requesting the whole node may improve memory and disk performance, but will be charged for usage as if all the node processors where actually consumed. DocumentationSpecific documentation is available in the docs subdirectories. Version 5.7 documentation is reproduced here. |
