Use of promolecular ASA density functions as a general algorithm to obtain starting MO in SCF calculations

International Journal of Quantum Chemistry

Volumn 87, Issue 2, 2002, Pages 59-67

  Amat, Lluís ^a   Carbó Dorca, Ramon ^a  

^a UNIVERSITY OF GIRONA   (Spain)

Author keywords

ASA; Density function; LCAO MO; PASA; SCF

Indexed keywords

ALGORITHMS; APPROXIMATION THEORY; ATOMS; CALCULATIONS; CARRIER CONCENTRATION; COMPUTER SIMULATION; ELECTRON ENERGY LEVELS; FUNCTIONS; MOLECULAR STRUCTURE; PROBABILITY DENSITY FUNCTION; PROBABILITY DISTRIBUTIONS;

ATOMIC SHELL APPROXIMATION; DENSITY FORMALISM; DENSITY MATRIX; ELECTRONIC ENERGY CALCULATIONS; FIRST ORDER DENSITY FUNCTIONS; MOLECULAR SYSTEMS;

QUANTUM THEORY;

EID: 0037086127     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10068     Document Type: Article

References (36)

1. A general program for calculation of SCF orbitals by the expansion method