Ab initio molecular orbital calculations on large lattice cluster models: Use of translational symmetry
- 1 September 1993
- journal article
- Published by Springer Nature in Theoretical Chemistry Accounts
- Vol. 86 (4) , 285-296
- https://doi.org/10.1007/bf01128518
Abstract
No abstract availableKeywords
This publication has 17 references indexed in Scilit:
- The reduced multiplication scheme of the Rys quadrature and new recurrence relations for auxiliary function based two-electron integral evaluationThe Journal of Chemical Physics, 1991
- A method for two-electron Gaussian integral and integral derivative evaluation using recurrence relationsThe Journal of Chemical Physics, 1988
- Hartree-Fock Ab Initio Treatment of Crystalline SystemsPublished by Springer Nature ,1988
- Efficient recursive computation of molecular integrals over Cartesian Gaussian functionsThe Journal of Chemical Physics, 1986
- Computation of electron repulsion integrals using the rys quadrature methodJournal of Computational Chemistry, 1983
- Principles for a direct SCF approach to LICAO–MOab‐initio calculationsJournal of Computational Chemistry, 1982
- Chemisorption theory for metallic surfaces: Electron localization and the description of surface interactionsPhysical Review B, 1980
- Electron density and density matrix approximations using potential energy error boundsThe Journal of Chemical Physics, 1978
- Computation of electron repulsion integrals involving contracted Gaussian basis functionsJournal of Computational Physics, 1978
- One- and two-electron integrals over cartesian gaussian functionsJournal of Computational Physics, 1978