Efficient evaluation of short-range Hartree-Fock exchange in large molecules and periodic systems

2006 ◽  
Vol 125 (10) ◽  
pp. 104103 ◽  
Author(s):  
Artur F. Izmaylov ◽  
Gustavo E. Scuseria ◽  
Michael J. Frisch
Keyword(s):  
Short Range ◽  
Periodic Systems ◽  
Large Molecules ◽  
Hartree Fock

Hartree-Fock Pathology and Large Molecules

1987 ◽  
pp. 511-519 ◽  
Author(s):  
Jean-Louis Calais ◽  
Joseph Delhalle
Keyword(s):  
Large Molecules ◽  
Hartree Fock

scholarly journals Treatment of the exchange interactions in Hartree-Fock LCAO calculations of periodic systems

1988 ◽  
Vol 92 (4) ◽  
pp. 909-913 ◽  
Author(s):  
M. Causa ◽  
R. Dovesi ◽  
R. Orlando ◽  
Cesare Pisani ◽  
V. R. Saunders
Keyword(s):  
Exchange Interactions ◽  
Periodic Systems ◽  
Hartree Fock

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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