An efficient ab initio gradient program
- 1 January 1979
- journal article
- research article
- Published by Springer Nature in Theoretical Chemistry Accounts
- Vol. 50 (4) , 299-312
- https://doi.org/10.1007/bf00551337
Abstract
No abstract availableKeywords
This publication has 18 references indexed in Scilit:
- Tetrahedral Gaussian Lobe FunctionsInternational Journal of Quantum Chemistry, 1977
- Direct calculation of the energy gradient with cartesian Gaussian basis setsTheoretical Chemistry Accounts, 1976
- Evaluation of molecular integrals over Gaussian basis functionsThe Journal of Chemical Physics, 1976
- An ab initio SCF study of conformational isomerism in HNO2Journal of Molecular Structure, 1976
- A b i n i t i o computation of force constants. The second and third period hydridesThe Journal of Chemical Physics, 1975
- Unrestricted Hartree—Fock calculation of force constants and vibrational frequencies of the HCO radicalChemical Physics Letters, 1974
- Methods for efficient evaluation of integrals for Gaussian type basis setsTheoretical Chemistry Accounts, 1974
- Ab initiocalculation of force constants and equilibrium geometries in polyatomic moleculesMolecular Physics, 1970
- Self-Consistent Molecular-Orbital Methods. I. Use of Gaussian Expansions of Slater-Type Atomic OrbitalsThe Journal of Chemical Physics, 1969
- Ab initiocalculation of force constants and equilibrium geometries in polyatomic moleculesMolecular Physics, 1969