Generalization of analytic energy derivatives for configuration interaction wave functions

1987 ◽  
Vol 72 (2) ◽  
pp. 71-91 ◽  
Author(s):  
Yoshihiro Osamura ◽  
Yukio Yamaguchi ◽  
Henry F. Schaefer
Keyword(s):  
Configuration Interaction ◽  
Wave Functions ◽  
Energy Derivatives ◽  
Analytic Energy Derivatives

scholarly journals Unrestricted treatment for the direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions

2019 ◽  
Vol 150 (16) ◽  
pp. 164106 ◽  
Author(s):  
Diego R. Alcoba ◽  
Alicia Torre ◽  
Luis Lain ◽  
Gustavo E. Massaccesi ◽  
Ofelia B. Oña ◽  
...  
Keyword(s):  
Density Matrix ◽  
Configuration Interaction ◽  
Wave Functions ◽  
Reduced Density Matrix ◽  
Reduced Density
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