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

DOI10.1016/S0010-4655(02)00156-XzbMATH Open1002.92008OpenAlexW2068610296WikidataQ59462305 ScholiaQ59462305MaRDI QIDQ1613699FDOQ1613699

M. Gnani, P. Lazzeretti, A. Ligabue, A. Soncini, U. Pincelli

Publication date: 2 September 2002

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/s0010-4655(02)00156-x

Recommendations

• Molecular symmetry in ab initio calculations
• Optimization techniques in energy calculations involving the Hartree-Fock density matrix
• Numerical methods for solving the Hartree-Fock equations of diatomic molecules I
• Symmetry-adapted formulation of the \(G\)-particle-hole hypervirial equation method
• A new Hartree-Fock scheme

zbMATH Keywords

CoupledHartree-Fock algorithmDensity matrix formulationInfrared frequency shiftsParity-violating energies

Mathematics Subject Classification ID

Biochemistry, molecular biology (92C40) Molecular physics (81V55) Computational methods for problems pertaining to biology (92-08) Biophysics (92C05)

Cites Work

• Title not available (Why is that?)

This page was built for publication: An efficient coupled Hartree-Fock computational scheme for parity-violating energy differences in enantiomeric molecules

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q1613699)