Analytic configuration interaction (CI) gradient techniques for potential energy hypersurfaces. A method for open‐shell molecular wave functions

1981 ◽  
Vol 75 (6) ◽  
pp. 2919-2922 ◽  
Author(s):  
Yoshihiro Osamura ◽  
Yukio Yamaguchi ◽  
Henry F. Schaefer
Keyword(s):  
Potential Energy ◽  
Configuration Interaction ◽  
Open Shell ◽  
Wave Functions

Rational orbitals for two-electron S states

1981 ◽  
Vol 59 (10) ◽  
pp. 1552-1556
Author(s):  
F. W. Birss ◽  
W. den Hertog
Keyword(s):  
Wave Function ◽  
Configuration Interaction ◽  
Orthogonal Transformation ◽  
Open Shell ◽  
Wave Functions ◽  
Natural Orbitals ◽  
S States ◽  
Single Configuration

The concept of rational orbitals is introduced, based upon finding that pair of orbitals which yield the single configuration function which maximally overlaps with a configuration interaction wave function. They are simply obtained from the natural orbitals by an elementary orthogonal transformation and are more appropriate than natural orbitals to analysis of functions for open-shell states. The CI wave functions of a number of lS states of helium are analyzed and the nature of the rational orbitals investigated.

Short-range DFT energy correction to multiconfigurational wave functions for open-shell systems

2021 ◽  
Vol 154 (12) ◽  
pp. 124116
Author(s):  
José Aarón Rodríguez-Jiménez ◽  
Abel Carreras ◽  
David Casanova
Keyword(s):  
Short Range ◽  
Open Shell ◽  
Wave Functions ◽  
Energy Correction
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