Adiabatic and Diabatic Basis Sets in Molecular Calculations

1992 ◽  
pp. 11-26 ◽  
Author(s):  
Renzo Cimiraglia
Keyword(s):  
Basis Sets ◽  
Molecular Calculations

Relativistic Gaussian basis sets for molecular calculations: H–Xe

2001 ◽  
Vol 115 (8) ◽  
pp. 3561-3565 ◽  
Author(s):  
Toshikatsu Koga ◽  
Hiroshi Tatewaki ◽  
Osamu Matsuoka
Keyword(s):  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Molecular Calculations

Preparation of small atomic Gaussian basis sets for molecular calculations

1983 ◽  
Vol 94 (1-2) ◽  
pp. 197-199 ◽  
Author(s):  
Jan Andzelm ◽  
Elżbieta Radzio-Andzelm ◽  
Mariusz Klobukowski
Keyword(s):  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Molecular Calculations

A comparison of lobe and cartesian gaussian basis sets for molecular calculations

1972 ◽  
Vol 25 (1) ◽  
pp. 49-53 ◽  
Author(s):  
R. D. Brown ◽  
F. R. Burden ◽  
B. T. Hart
Keyword(s):  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Molecular Calculations

Relativistic compact effective potentials and efficient, shared-exponent basis sets for the third-, fourth-, and fifth-row atoms

1992 ◽  
Vol 70 (2) ◽  
pp. 612-630 ◽  
Author(s):  
Walter J. Stevens ◽  
Morris Krauss ◽  
Harold Basch ◽  
Paul G. Jasien
Keyword(s):  
Atomic Orbital ◽  
Basis Sets ◽  
Excitation Energies ◽  
Effective Potentials ◽  
Hartree Fock ◽  
The Third ◽  
Atomic Excitation ◽  
Core Electrons ◽  
Atomic Wavefunctions ◽  
Molecular Calculations

Relativistic compact effective potentials (RCEP), which replace the atomic core electrons in molecular calculations, have been derived from numerical Dirac–Fock atomic wavefunctions using shape-consistent valence pseudo-orbitals and an optimizing procedure based on an energy-overlap functional. Potentials are presented for the third-, fourth-, and fifth-row atoms of the Periodic Table (excluding the lanthanide series). The efficiency of molecular calculations is enhanced by using compact Gaussian expansions (no more than three terms) to represent the radial components of the potentials, and energy-optimized, shared-exponent, contracted-Gaussian atomic orbital basis sets. Transferability of the potentials has been tested by comparing calculated atomic excitation energies and ionization potentials with values obtained from numerical relativistic Hartree–Fock calculations. For the alkali and alkaline earth atoms, core polarization potentials (CPP) have been derived which may be added to the RCEP to make possible accurate molecular calculations without explicitly including core-valence correlating configurations in the wavefunction. Keywords: model potentials, effective core potentials, transition metals, relativistic calculations.

Zur Besdireibung von Atonirümpfen init kleinen Basissätzen im Rahmen des SCF-MO-LCGO-Verfahrens / Describing of the core with small basis sets of the SCF-MO-LCGO-method

1973 ◽  
Vol 28 (6) ◽  
pp. 1036-1037
Author(s):  
S.-J. Wang
Keyword(s):  
Basis Sets ◽  
The Core ◽  
Total Energies ◽  
Stable Core ◽  
Molecular Calculations

The approximation of the stable core has been investigated, using small basis sets of the SCF -MO -LCGO-method. The results of the calculated three Gauss-functions and the total energies for the configuration (1s)2 (2s)2 of B+, C2+, N3+, O4+ and F5+ are given and compared with the basis sets of five Gauss-functions. A discussion on the quality of these basis sets for molecular calculations is given.

Preparation of small atomic gaussian basis sets for molecular calculations

1983 ◽  
Vol 94 ◽  
pp. 197-199 ◽  
Author(s):  
Jan Andzelm ◽  
Elżbieta Radzio-Andzelm ◽  
Mariusz Klobukowski
Keyword(s):  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Molecular Calculations
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