ChemInform Abstract: ANALYTIC ENERGY SECOND DERIVATIVES FOR TWO-CONFIGURATION SELF-CONSISTENT-FIELD WAVE FUNCTIONS. APPLICATION TO TWISTED ETHYLENE AND TO THE TRIMETHYLENE DIRADICAL

1984 ◽  
Vol 15 (14) ◽  
Author(s):  
Y. YAMAGUCHI ◽  
Y. OSAMURA ◽  
H. F. III SCHAEFER
Keyword(s):  
Wave Functions ◽  
Consistent Field ◽  
Second Derivatives ◽  
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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