Simultaneous optimization of exponents, centers of Gaussian-type basis functions, and geometry with full-configuration interaction wave function: application to the ground and excited states of hydrogen molecule

Journal of Chemical Physics

Volumn 113, Issue 12, 2000, Pages 4942-4950

  Tachikawa, Masanori ^a   Osamura, Yoshihiro ^b  

^a INST OF PHYS AND CHEMICAL RESEARCH   (Japan)

^b RIKKYO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; ELECTRONIC STRUCTURE; GROUND STATE; MATRIX ALGEBRA; MOLECULES; PERTURBATION TECHNIQUES; PHYSICAL PROPERTIES;

FULL CONFIGURATION INTERACTION WAVE FUNCTION; GAUSSIAN TYPE FUNCTION; MOLECULAR ORBITAL METHOD;

HYDROGEN;

EID: 0034272385     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1288382     Document Type: Article

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