February 1, 1969

Gaussian-Type Functions for Polyatomic Systems. II

Puntos clave

Los puntos clave no están disponibles para este artículo en este momento.

Resumen

The use of a linear combination of Gaussian-type orbitals (CGTO), instead of an individual Gaussian-type orbital (GTO), as a unit of basis functions for large-scale molecular calculations, is discussed. A systematic construction of the CGTO basis functions is attempted and the results for the atoms from Li through Ar are reported.

Preguntar a la IA

Me gusta

Guardar

Cite This Study

Huzinaga et al. (Sat,) studied this question.

synapsesocial.com/papers/6a12ed801100fc8528c0a2db https://doi.org/https://doi.org/10.1063/1.1671200

Also Consider

Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context:

1Gaussian-Type Functions for Polyatomic Systems. I1965 · 4,966 citations
2Gaussian Expansions of Atomic Orbitals1966 · 204 citations
3Intermolecular forces and properties of fluid. I. The automatic calculation of higher virial coefficients and some values of the fourth coefficient for the Lennard-Jones potential1960 · 41 citations
4Accurate Analytical Self-Consistent Field Functions for Atoms. II. Lowest Configurations of the Neutral First Row Atoms1962 · 294 citations
5LCAO-MO-SCF Ground State Calculations on C2H2 and CO21960 · 93 citations

Preguntar a la IA

Me gusta

Guardar