Constrained Variation Method in Molecular Quantum Mechanics. III. The Use of Multiple Constraints and the Hellman–Feynman Theorem
- 15 May 1970
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 52 (10), 4995-5000
- https://doi.org/10.1063/1.1672735
Abstract
The result of (a) constraining the forces on the nuclei in the lithium hydride molecule to their theoretical values and (b) satisfying the virial theorem by a constrained variation technique are presented. A method for the imposition of multiple constraints was developed, and criteria for the reliability of wavefunctions with regards to the possibility of satisfying theoretical constraints are discussed.Keywords
This publication has 6 references indexed in Scilit:
- Off-Diagonal Hypervirial Theorems as ConstraintsThe Journal of Chemical Physics, 1968
- On the method of solving constrained secular equationsTheoretical Chemistry Accounts, 1968
- On the use of integral electron cusp conditions as constraintsTheoretical Chemistry Accounts, 1968
- Perturbation Theory of Constraints: Application to a Lithium Hydride CalculationThe Journal of Chemical Physics, 1966
- Constrained-Variation Method in Molecular Quantum Mechanics. Comparison of Different ApproachesThe Journal of Chemical Physics, 1966
- Constrained-Variation Method in Molecular Quantum Mechanics. Application to Lithium HydrideThe Journal of Chemical Physics, 1965