An introduction to GUGA in the COLUMBUS Program System
Abstract
The COLUMBUS Program System is a collection of Fortran programs for performing general multiconfiguration self-consistent-field (MCSCF) and multireference single- and doubele-exicitation configuration interaction (MRSDCI) wave function optimization based on the graphical unitary group approach (GUGA). This paper describes at an introductory level how wave functions are specified and characterized in the COLUMBUS Program System in terms of the unitary group, and in particular, using the graphical representation proposed by Shavitt.
- Authors:
- Publication Date:
- Research Org.:
- Argonne National Lab., IL (United States)
- Sponsoring Org.:
- USDOE, Washington, DC (United States)
- OSTI Identifier:
- 10184538
- Report Number(s):
- ANL/CHM/CP-80472; CONF-9208237-1
ON: DE93018994
- DOE Contract Number:
- W-31109-ENG-38
- Resource Type:
- Conference
- Resource Relation:
- Conference: Relativistic and electron correlation effects in molecules and solids,Vancouver (Canada),9-22 Aug 1992; Other Information: PBD: [1992]
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 74 ATOMIC AND MOLECULAR PHYSICS; 99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE; CONFIGURATION INTERACTION; WAVE FUNCTIONS; ELECTRONIC STRUCTURE; UNITARITY; SELF-CONSISTENT FIELD; COMPUTER CODES; FORTRAN; 664100; 990200; THEORY OF ELECTRONIC STRUCTURE OF ATOMS AND MOLECULES; MATHEMATICS AND COMPUTERS
Citation Formats
Shepard, R. An introduction to GUGA in the COLUMBUS Program System. United States: N. p., 1992.
Web.
Shepard, R. An introduction to GUGA in the COLUMBUS Program System. United States.
Shepard, R. 1992.
"An introduction to GUGA in the COLUMBUS Program System". United States. https://www.osti.gov/servlets/purl/10184538.
@article{osti_10184538,
title = {An introduction to GUGA in the COLUMBUS Program System},
author = {Shepard, R},
abstractNote = {The COLUMBUS Program System is a collection of Fortran programs for performing general multiconfiguration self-consistent-field (MCSCF) and multireference single- and doubele-exicitation configuration interaction (MRSDCI) wave function optimization based on the graphical unitary group approach (GUGA). This paper describes at an introductory level how wave functions are specified and characterized in the COLUMBUS Program System in terms of the unitary group, and in particular, using the graphical representation proposed by Shavitt.},
doi = {},
url = {https://www.osti.gov/biblio/10184538},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Dec 31 00:00:00 EST 1992},
month = {Thu Dec 31 00:00:00 EST 1992}
}
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