The correlated pi‐Hamiltonian of trans‐butadiene as calculated by the ab initio effective valence shell Hamiltonian method: Comparison with semiempirical models

1983 ◽  
Vol 79 (8) ◽  
pp. 3862-3873 ◽  
Author(s):  
Yoon S. Lee ◽  
Karl F. Freed ◽  
Hosung Sun ◽  
Danny L. Yeager
Keyword(s):  
Ab Initio ◽  
Method Comparison ◽  
Valence Shell ◽  
Hamiltonian Method ◽  
Effective Valence ◽  
Semiempirical Models

Excited potential energy surfaces of CH3SH from the ab initio effective valence shell Hamiltonian method

1994 ◽  
Vol 101 (6) ◽  
pp. 4832-4841 ◽  
Author(s):  
Jonathan E. Stevens ◽  
Karl F. Freed ◽  
Michael F. Arendt ◽  
Richard L. Graham
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Valence Shell ◽  
Hamiltonian Method ◽  
Effective Valence ◽  
Energy Surfaces

Ab initio effective valence shell Hamiltonian for the neutral and ionic valence states of N, O, F, Si, P, and S

1980 ◽  
Vol 72 (7) ◽  
pp. 4158-4173 ◽  
Author(s):  
Hosung Sun ◽  
Karl F. Freed ◽  
Michael F. Herman ◽  
Danny L. Yeager
Keyword(s):  
Ab Initio ◽  
Valence Shell ◽  
Valence States ◽  
Ionic Valence ◽  
Effective Valence
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