An introduction to GUGA in the COLUMBUS Program System

Conference · Thu Dec 31 00:00:00 EST 1992

OSTI ID:10184538

Shepard, R

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.

• Research Organization: Argonne National Lab., IL (United States)
• Sponsoring Organization: USDOE, Washington, DC (United States)
• DOE Contract Number: W-31109-ENG-38
• OSTI ID: 10184538
• Report Number(s): ANL/CHM/CP-80472; CONF-9208237-1; ON: DE93018994
• 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

Related Subjects

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