An investigation of basis sets and basis set superposition error in transition metals using frozen core and frozen orbital techniques
- 15 July 1982
- journal article
- Published by Elsevier in Chemical Physics
- Vol. 69 (1-2) , 185-192
- https://doi.org/10.1016/0301-0104(82)88145-7
Abstract
No abstract availableKeywords
This publication has 20 references indexed in Scilit:
- Effective core potential calculations on the NiH42− ion as a test case for studying rotational barriersChemical Physics, 1982
- A systematic preparation of new contracted Gaussian‐ type orbital sets. VII. MINI‐3, MINI‐4, MIDI‐3, and MIDI‐4 sets for transition metal atomsJournal of Computational Chemistry, 1981
- A systematic preparation of new contracted Gaussian‐type orbital sets. V. From Na through CaJournal of Computational Chemistry, 1981
- A systematic preparation of new contracted Gaussian‐type orbital sets. VI. Ab initio calculation on molecules containing Na through ClJournal of Computational Chemistry, 1981
- A systematic preparation of new contracted Gaussian‐type orbital sets. IV. The effect of additional 3s functions introduced by the use of the six‐membered 3dGTOsJournal of Computational Chemistry, 1981
- A systematic preparation of new contracted Gaussian‐type orbital sets. III. Second‐row atoms from Li through neJournal of Computational Chemistry, 1980
- A new minimal Gaussian basis set for molecular calculationsThe Journal of Chemical Physics, 1980
- A systematic preparation of new contracted Gaussian-type orbital basis sets. II. Test basis set for Cu2 molecule with and without splitting of the outer orbitalsThe Journal of Chemical Physics, 1980
- A systematic preparation of new contracted Gaussian type orbital set. I. Transition metal atoms from Sc to ZnThe Journal of Chemical Physics, 1979
- Gaussian basis sets for molecular wavefunctions containing third-row atomsTheoretical Chemistry Accounts, 1971