Efficient new methods for the determination of integrated atomic properties via atom specifie electron density functions based on subsets of selected localized molecular orbitals and the reduction of the space of the primitives
- 1 March 1992
- journal article
- Published by Elsevier in Journal of Molecular Structure: THEOCHEM
- Vol. 255, 45-91
- https://doi.org/10.1016/0166-1280(92)85005-6
Abstract
No abstract availableKeywords
This publication has 31 references indexed in Scilit:
- Splicing I: Using mixed basis sets inab initio calculationsJournal of Computational Chemistry, 1991
- Diazonium ions. Topological electron density analysis of cyclopropeniumyldiazonium dications and of their stability toward dediazoniationJournal of Computational Chemistry, 1990
- Computational models for proton transfer in biological systemsInternational Journal of Quantum Chemistry, 1990
- The density integration approach to populations. A critical comparison of projection populations to populations defined by the theory of atoms in moleculesJournal of Computational Chemistry, 1989
- Charge density topological study of bonding in lithium clustersTheoretical Chemistry Accounts, 1987
- Construction of bridging organosulfur ligands in hexacarbonyldiiron complexes via proximity-induced reactions of bis(.mu.-mercapto)bis(tricarbonyliron) with .alpha.,.beta.-unsaturated substratesJournal of the American Chemical Society, 1982
- Self-consistent molecular-orbital methods. 22. Small split-valence basis sets for second-row elementsJournal of the American Chemical Society, 1982
- Effect of substituents on the electron densities in methane. .sigma. and .pi. Interactions in saturated systemsJournal of the American Chemical Society, 1980
- Properties of atoms in molecules. IV. Atomic charges in some linear polyatomic moleculesJournal of the American Chemical Society, 1972
- Construction of Some Molecular Orbitals to Be Approximately Invariant for Changes from One Molecule to AnotherReviews of Modern Physics, 1960