Analytical energy gradients with respect to orbital exponents for molecular SCF wavefunctions
- 31 December 1989
- journal article
- Published by Elsevier in Chemical Physics Letters
- Vol. 164 (4) , 353-358
- https://doi.org/10.1016/0009-2614(89)85219-4
Abstract
No abstract availableKeywords
Funding Information
- Ministry of Education, Culture, Sports, Science and Technology
This publication has 11 references indexed in Scilit:
- Gradient techniques for open-shell restricted Hartree–Fock and multiconfiguration self-consistent-field methodsThe Journal of Chemical Physics, 1979
- Energy gradient in a multi-configurational SCF formalism and its application to geometry optimization of trimethylene diradicalsChemical Physics Letters, 1979
- One- and two-electron integrals over cartesian gaussian functionsJournal of Computational Physics, 1978
- The effects of optimization and scaling of AO exponents on molecular propertiesThe Journal of Chemical Physics, 1977
- Uniform quality Gaussian basis setsThe Journal of Chemical Physics, 1977
- Quality of Gaussian basis sets: Direct optimization of orbital exponents by the method of conjugate gradientsThe Journal of Chemical Physics, 1975
- A comparison of one-electron properties calculated from Gaussian SCF and CI wavefunctionsTheoretical Chemistry Accounts, 1971
- Computed Ground-State Properties of FH and CHThe Journal of Chemical Physics, 1967
- Gaussian-Type Functions for Polyatomic Systems. IThe Journal of Chemical Physics, 1965
- The Problem of the Normal Hydrogen Molecule in the New Quantum MechanicsPhysical Review B, 1928