scholarly journals Systematic Improvement of Energy-Components by Simultaneous Optimization of Exponents and Centers of Gaussian-Type Function Basis Sets for Molecular Self-Consistent-Field Wave Functions

2010 ◽  
Vol 9 (1) ◽  
pp. 1-8 ◽  
Author(s):  
Takayoshi ISHIMOTO ◽  
Masanori TACHIKAWA
Keyword(s):  
Wave Functions ◽  
Simultaneous Optimization ◽  
Basis Sets ◽  
Consistent Field ◽  
Systematic Improvement ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Gaussian Type Function ◽  
Field Wave ◽  
Energy Components

Analytical energy gradients for multiconfiguration self‐consistent field wave functions with frozen core orbitals

1991 ◽  
Vol 94 (10) ◽  
pp. 6708-6715 ◽  
Author(s):  
Thilo Busch ◽  
Alessandra Degli Esposti ◽  
Hans‐Joachim Werner
Keyword(s):  
Wave Functions ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Field Wave

Accurate Numerical Hartree–Fock Self-Consistent-Field Wave Functions for La+, Tm+, and Yb+

1972 ◽  
Vol 50 (7) ◽  
pp. 708-709 ◽  
Author(s):  
K. M. S. Saxena
Keyword(s):  
Rare Earth ◽  
Virial Theorem ◽  
Wave Functions ◽  
Rare Earth Ions ◽  
Radial Wave ◽  
Hartree Fock ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Field Wave

Accurate numerical Hartree–Fock (HF) self-consistent-field (SCF) wave functions have been obtained for La+(4ƒ16S)3F and 1F, Tm+(4ƒ136S)3F and 1F, and Yb(4ƒ146S)2S rare-earth ions. In general, the total energy values have an accuracy of seven figures, the virial theorem is satisfied to seven significant digits, and the radial wave functions are self-consistent and without tail oscillations to three decimals. Several Hartree–Fock parameters are also evaluated with these functions.

Constrained self-consistent-field wave functions with improved long-range behavior

1992 ◽  
Vol 44 (6) ◽  
pp. 985-995 ◽  
Author(s):  
Ajit J. Thakkar ◽  
Toshikatsu Koga ◽  
Hisashi Matsuyama ◽  
Edet F. Archibong
Keyword(s):  
Long Range ◽  
Wave Functions ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Field Wave
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