An efficient procedure for calculating the molecular gradient, using SCF-CI semiempirical wavefunctions with a limited number of configurations
- 1 March 1990
- journal article
- Published by Elsevier in Journal of Molecular Structure: THEOCHEM
- Vol. 206 (1-2) , 123-133
- https://doi.org/10.1016/0166-1280(90)85012-c
Abstract
No abstract availableThis publication has 26 references indexed in Scilit:
- Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular modelJournal of the American Chemical Society, 1985
- Ground states of molecules. 38. The MNDO method. Approximations and parametersJournal of the American Chemical Society, 1977
- Ground states of molecules. 39. MNDO results for molecules containing hydrogen, carbon, nitrogen, and oxygenJournal of the American Chemical Society, 1977
- Technique d'optimisation de l'energie SCF en fonction des exposants de slaterInternational Journal of Quantum Chemistry, 1973
- Variable bases in SCF MO calculationsChemical Physics Letters, 1970
- Ab initiocalculation of force constants and equilibrium geometries in polyatomic moleculesMolecular Physics, 1969
- Force Constants and Dipole-Moment Derivatives of Molecules from Perturbed Hartree–Fock Calculations. II. Applications to Limited Basis-Set SCF–MO WavefunctionsThe Journal of Chemical Physics, 1968
- Force Constants and Dipole-Moment Derivatives of Molecules from Perturbed Hartree–Fock Calculations. IThe Journal of Chemical Physics, 1968
- Ground states of conjugated molecules. IX. Hydrocarbon radicals and radical ionsJournal of the American Chemical Society, 1968
- Ab Initio Calculation of Harmonic Force ConstantsThe Journal of Chemical Physics, 1966