A non-JKL density matrix functional for intergeminal correlation between closed-shell geminals from analysis of natural orbital configuration interaction expansions

2018 ◽  
Vol 148 (10) ◽  
pp. 104102 ◽  
Author(s):  
R. van Meer ◽  
O. V. Gritsenko ◽  
E. J. Baerends
Keyword(s):  
Density Matrix ◽  
Configuration Interaction ◽  
Closed Shell ◽  
Natural Orbital ◽  
Orbital Configuration

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

Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions

1995 ◽  
Vol 90 (2) ◽  
pp. 87 ◽  
Author(s):  
Kristine Pierloot ◽  
Birgit Dumez ◽  
Per-Olof Widmark ◽  
Björn O. Roos
Keyword(s):  
Density Matrix ◽  
Wave Functions ◽  
Basis Sets ◽  
Natural Orbital ◽  
Atomic Natural Orbital

Closed Shell Hartree Theory with Orthonormal Orbitals

1980 ◽  
Vol 35 (4) ◽  
pp. 408-411 ◽  
Author(s):  
Yasuyuki Ishikawa
Keyword(s):  
Closed Shell ◽  
Natural Orbital ◽  
Matrix Formulation ◽  
The Matrix ◽  
Polyatomic Systems

Abstract A natural orbital multiconfigurational SCF formalism has been applied to the closed shell Hartree theory with orthonormal orbitals. A prescription is given for constructing a single, one-electron Hamiltonian with which one can determine all the occupied orbitals. The formalism is suited to the matrix formulation of the orthogonalized Hartree theory for polyatomic systems.

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