Studies of polyatomic molecules using self-consistent-field wave functions. B4H10, B5H9+ and B5H11

1970 ◽  
Vol 92 (13) ◽  
pp. 3837-3846 ◽  
Author(s):  
Eugene. Switkes ◽  
Irving R. Epstein ◽  
John A. Tossell ◽  
Richard M. Stevens ◽  
William N. Lipscomb
Keyword(s):  
Polyatomic Molecules ◽  
Wave Functions ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Field Wave

Localized bonds in self-consistent-field wave functions for polyatomic molecules. II. Boron hydrides

1970 ◽  
Vol 92 (13) ◽  
pp. 3847-3853 ◽  
Author(s):  
Eugene. Switkes ◽  
William N. Lipscomb ◽  
Marshall D. Newton
Keyword(s):  
Polyatomic Molecules ◽  
Wave Functions ◽  
Boron Hydrides ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Field Wave

Application of the saddle-point variational method to self-consistent-field wave functions

2009 ◽  
Vol 24 (S17) ◽  
pp. 401-405
Author(s):  
William L. Luken ◽  
Joseph M. Leonard ◽  
John C. Culberson
Keyword(s):  
Variational Method ◽  
Saddle Point ◽  
Wave Functions ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Field Wave

ChemInform Abstract: SELF-CONSISTENT FIELD WAVE FUNCTIONS OF BORON HYDRIDES AND IONS, B8H12, B9H15, B6H6(2-), B10H10(2-), AND B10H14(2-)

1974 ◽  
Vol 5 (15) ◽  
pp. no-no
Author(s):  
JOHN H. JUN. HALL ◽  
DENNIS S. MARYNICK ◽  
WILLIAM N. LIPSCOMB
Keyword(s):  
Wave Functions ◽  
Boron Hydrides ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Field Wave

Linear response calculations for large scale multiconfiguration self‐consistent field wave functions

1988 ◽  
Vol 89 (6) ◽  
pp. 3654-3661 ◽  
Author(s):  
Poul Jo/rgensen ◽  
Hans Jo/rgen Aagaard Jensen ◽  
Jeppe Olsen
Keyword(s):  
Linear Response ◽  
Large Scale ◽  
Wave Functions ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Field Wave

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.

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