scholarly journals Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital method

2015 ◽  
Vol 142 (12) ◽  
pp. 124101 ◽  
Keyword(s):  
Density Functional Theory ◽  
Molecular Orbital ◽  
Density Functional ◽  
Orbital Method ◽  
Second Derivative ◽  
Molecular Orbital Method ◽  
Functional Theory ◽  
Fragment Molecular Orbital ◽  
Three Body

Analytic Gradient for Density Functional Theory Based on the Fragment Molecular Orbital Method

2014 ◽  
Vol 10 (12) ◽  
pp. 5297-5307 ◽  
Author(s):  
Kurt R. Brorsen ◽  
Federico Zahariev ◽  
Hiroya Nakata ◽  
Dmitri G. Fedorov ◽  
Mark S. Gordon
Keyword(s):  
Density Functional Theory ◽  
Molecular Orbital ◽  
Density Functional ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Functional Theory ◽  
Fragment Molecular Orbital
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