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Title: 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}
}

Conference:
Other availability
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