An efficient coupled Hartree-Fock computational scheme for parity-violating energy differences in enantiomeric molecules

Computer Physics Communications

Volumn 144, Issue 2, 2002, Pages 130-140

  Gnani, M ^a   Lazzeretti, P ^a   Ligabue, A ^a   Pincelli, U ^a   Soncini, A ^a  

^a UNIVERSITY OF MODENA AND REGGIO EMILIA   (Italy)

Author keywords

Coupled Hartree Fock algorithm; Density matrix formulation; Infrared frequency shifts; Parity violating energies

Indexed keywords

ALGORITHMS; BINARY CODES; COMPUTATIONAL METHODS; MATRIX ALGEBRA;

DENSITY MATRIX FORMULATION; PARITY-VIOLATING ENERGY DIFFERENCES;

STEREOCHEMISTRY;

EID: 0036531989     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0010-4655(02)00156-X     Document Type: Article

References (40)

1. Ab initio calculation of molecular energies including parity-violating interactions
2. On the stabilization of natural 1-α-amino acids and d-sugars via parity-violating effects
3. Electric and magnetic properties of molecules