Evaluation of analytic molecular orbital derivatives and gradients using the effective valence shell Hamiltonian method

1998 ◽  
Vol 109 (22) ◽  
pp. 9685-9693 ◽  
Author(s):  
Rajat K. Chaudhuri ◽  
Jonathan E. Stevens ◽  
Karl F. Freed
Keyword(s):  
Molecular Orbital ◽  
Valence Shell ◽  
Hamiltonian Method ◽  
Effective Valence

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
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