Nuclear cusp conditions and their fulfillment in molecular calculations with SLATER basis sets

2014 ◽  
Vol 114 (20) ◽  
pp. 1393-1400 ◽  
Author(s):  
Jaime Fernández Rico ◽  
Rafael López ◽  
Ignacio Ema ◽  
Guillermo Ramírez
Keyword(s):  
Basis Sets ◽  
Cusp Conditions ◽  
Molecular Calculations ◽  
Slater Basis

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.

Perturbation theory of short-range atomic interactions

1970 ◽  
Vol 317 (1531) ◽  
pp. 545-574 ◽  
Keyword(s):  
Perturbation Theory ◽  
Short Range ◽  
Similarity Transformation ◽  
Order Theory ◽  
First Order ◽  
Hartree Fock ◽  
First Order Theory ◽  
Atomic Interactions ◽  
Cusp Conditions ◽  
Molecular Calculations

A new united atom perturbation theory of the interaction of two atoms at small separations is described. The key feature is a similarity transformation of the Schrödinger equation which enables the cusp conditions to be satisfied at both nuclei and preserves the correct molecular symmetry. The first-order theory is examined in detail and compared with other united atom theories. Numerical calculations are presented for the ground states of the systems H + 2 , HeH 2+ HeH, He 2 and Li + He, based mainly on Hartree-Fock wavefunctions for the united atoms, and are compared with accurate molecular calculations. The agreement is remarkably good for separations up to 1 bohr.

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