Analytic first derivatives of floating occupation molecular orbital-complete active space configuration interaction on graphical processing units

2015 ◽  
Vol 143 (1) ◽  
pp. 014111 ◽  
Author(s):  
Edward G. Hohenstein ◽  
Marine E. F. Bouduban ◽  
Chenchen Song ◽  
Nathan Luehr ◽  
Ivan S. Ufimtsev ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Configuration Interaction ◽  
Complete Active Space ◽  
Active Space ◽  
Graphical Processing Units ◽  
Graphical Processing ◽  
Derivatives Of

scholarly journals Size-consistent self-consistent configuration interaction from a complete active space: Excited states

1998 ◽  
Vol 109 (19) ◽  
pp. 8275-8282 ◽  
Author(s):  
N. Ben Amor ◽  
D. Maynau ◽  
J. Sánchez-Marı́n ◽  
I. Nebot-Gil ◽  
S. Evangelisti
Keyword(s):  
Excited States ◽  
Configuration Interaction ◽  
Complete Active Space ◽  
Active Space ◽  
Self Consistent
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