scholarly journals Cusp Conditions for Molecular Wavefunctions

1966 ◽  
Vol 45 (2) ◽  
pp. 556-559 ◽  
Author(s):  
Russell T Pack ◽  
W. Byers Brown
Keyword(s):  
Cusp Conditions ◽  
Molecular Wavefunctions

Implementation of the CCSD(T)-F12 method using cusp conditions

2008 ◽  
Vol 10 (23) ◽  
pp. 3320 ◽  
Author(s):  
Denis Bokhan ◽  
Seiichiro Ten-no ◽  
Jozef Noga
Keyword(s):  
Cusp Conditions

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.

Constrained Molecular Wavefunctions: HF Molecule

1963 ◽  
Vol 38 (1) ◽  
pp. 44-48 ◽  
Author(s):  
A. Mukherji ◽  
M. Karplus
Keyword(s):  
Molecular Wavefunctions
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