Modulated perturbation theory for molecular interactions. II. Remarks on nonlinear parameter minimization in STO expansions
- 15 April 1977
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 66 (8) , 3739-3741
- https://doi.org/10.1063/1.434412
Abstract
In connection with the modulated form of Murrell–Shaw–Musher–Amos (MS–MA) perturbation theory, some properties of nonlinear minimization of first and second‐order energy functionals with respect to STO exponents are examined. A general formulation for the system of equations for the orbital exponents is deduced, which can be conveniently used in application to specific problems.Keywords
This publication has 7 references indexed in Scilit:
- Modulated perturbation theory for molecular interactions. III. Variational calculations of the second-order energy for the ground state of H2+The Journal of Chemical Physics, 1977
- Modulated perturbation theory for molecular interactions. Part 1.—An exact second-order calculation for the ground state of H+2Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 1976
- Dispersion forces at arbitrary distancesChemical Physics Letters, 1975
- Perturbation theories for the calculation of molecular interaction energies. I. General formalismThe Journal of Chemical Physics, 1973
- Exact and Semiempirical Analysis of the Generalized-Random-Phase-Approximation Optical PotentialPhysical Review A, 1972
- Effect of Overlap on Dispersion Energies near the van der Waals MinimumThe Journal of Chemical Physics, 1968
- A Study of Two-Center Integrals Useful in Calculations on Molecular Structure. IThe Journal of Chemical Physics, 1951