One‐center expansion for pseudopotential matrix elements
- 1 June 1988
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 9 (4), 298-302
- https://doi.org/10.1002/jcc.540090404
Abstract
No abstract availableKeywords
This publication has 24 references indexed in Scilit:
- Pseudopotential calculations on Si2H6 and Si2H4Journal of Computational Chemistry, 1985
- Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitalsThe Journal of Chemical Physics, 1985
- Calculation of integrals over ab initio pseudopotentialsJournal of Computational Physics, 1981
- An ab initio method for performing valence-electron-only calculationsChemical Physics Letters, 1981
- Pseudopotential matrix elements in the Gaussian basisComputer Physics Communications, 1981
- Energy gradient with the effective core potential approximation in the ab initio mo method and its application to the structure of Pt(H)2(PH3)2Chemical Physics Letters, 1981
- Testing the arbitrariness and limits of a pseudopotential technique through calculations on the series of diatoms HF, AlH, HCl, AlF, AlCl, F2, Cl2Theoretical Chemistry Accounts, 1980
- Theoretical calculation of the excited states of the Ar2 dimerChemical Physics Letters, 1978
- Non-empirical pseudopotentials for molecular calculationsMolecular Physics, 1977
- Ab initioeffective potentials for use in molecular quantum mechanicsPhysical Review A, 1974