Loop-driven graphical unitary group approach multiconfiguration self-consistent-field method with applications to water, ozone, and cyclopropenyl radical

Technical Report · Tue Dec 01 00:00:00 EST 1981

OSTI ID:5608660

Laidig, W D

A multiconfiguration self-consistent-field (MCSCF) method based on the loop-driven graphical unitary group approach (LDGUGA) has been developed that combines the best features of the LDGUGA configuration interaction (CI) procedure with the ability to optimize the molecular orbitals. In contrast to traditional MCSCF procedures which are restricted to small configuration sets, our method can handle very large numbers of configurations. Unlike other large configuration list MCSCF procedures, however, the CI expansion is not restricted to being of a particular form (such as in the CASSCF method). The formalism we adopt is an iterative two-step process, that is, during each iteration the CI coefficients are optimized for a fixed guess at the orbital expansion coefficients and then improved orbitals are computed using these CI coefficients.

• Research Organization: Lawrence Berkeley Lab., CA (USA)
• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 5608660
• Report Number(s): LBL-13917; ON: DE82010889
• Resource Relation: Other Information: Thesis
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ARYL RADICALS
MOLECULAR STRUCTURE
OZONE
WATER
ALGORITHMS
EXCITATION
EXCITED STATES
GROUND STATES
MATRIX ELEMENTS
MOLECULAR ORBITAL METHOD
SELF-CONSISTENT FIELD
SYMMETRY BREAKING
WAVE FUNCTIONS
ENERGY LEVELS
ENERGY-LEVEL TRANSITIONS
FUNCTIONS
HYDROGEN COMPOUNDS
MATHEMATICAL LOGIC
OXYGEN COMPOUNDS
RADICALS
640305* - Atomic
Molecular & Chemical Physics- Atomic & Molecular Theory- (-1987)