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Journal of Computational Chemistry

Volumn 34, Issue 9, 2013, Pages 720-730

Efficient implementation of restricted active space configuration interaction with the hole and particle approximation

(1) Casanova, David a

a UNIVERSITY OF BARCELONA (Spain)

Author keywords

code implementation; electronic structure; excited states; quantum chemistry; spin flip

Indexed keywords

ELECTRONIC STRUCTURE; GROUND STATE; IONIZATION OF LIQUIDS; IONIZATION POTENTIAL; MOLECULES; QUANTUM CHEMISTRY; QUANTUM THEORY;

CODE IMPLEMENTATION; DOUBLE-IONIZATION POTENTIALS; EFFICIENT IMPLEMENTATION; ELECTRONIC CONFIGURATION; EXCITATION OPERATORS; LOW-LYING EXCITED STATE; PARTICLE APPROXIMATIONS; SPIN FLIP;

EXCITED STATES;

EID: 84874655414 PISSN: 01928651 EISSN: 1096987X Source Type: Journal
DOI: 10.1002/jcc.23188 Document Type: Article

Times cited : (28)

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