Gradient optimization of polarization exponents inab initio MO calculations on H2SO ? HSOH and CH3SH ? CH2SH2
- 1 January 1990
- journal article
- Published by Springer Nature in Theoretical Chemistry Accounts
- Vol. 77 (4) , 281-287
- https://doi.org/10.1007/bf01116551
Abstract
No abstract availableKeywords
This publication has 15 references indexed in Scilit:
- Basis set selection for molecular calculationsChemical Reviews, 1986
- Energy‐optimized GTO basis sets for LCAO Calculations. A Gradient ApproachJournal of Computational Chemistry, 1986
- Basis sets for molecular calculationsComputer Physics Reports, 1985
- The propagation of basis set error and geometry optimization in a b i n i t i o calculations. A statistical analysis of the sulfur d-orbital problemThe Journal of Chemical Physics, 1982
- The effects of optimization and scaling of AO exponents on molecular propertiesThe Journal of Chemical Physics, 1977
- Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic MoleculesThe Journal of Chemical Physics, 1972
- Direct minimisation of the energy functional in some open-shell LCAO calculations on atomsChemical Physics Letters, 1970
- Polarization functions for first and second row atoms in Gaussian type MO-SCF calculationsTheoretical Chemistry Accounts, 1970
- Optimization of the basis functions in SCF MO calculations optimized one-center SCF MO basis set for HCLTheoretical Chemistry Accounts, 1967
- Varying Orbital Exponents in Molecular Orbital TheoryThe Journal of Chemical Physics, 1962