The Kramers' restricted complete active space self-consistent-field method for two-component molecular spinors and relativistic effective core potentials including spin-orbit interactions

Journal of Chemical Physics

Volumn 119, Issue 23, 2003, Pages 12169-12178

  Kim, Yong Seok ^a   Lee, Yoon Sup ^b  

^a Soongsil University   (South Korea)

^b Korea Advanced Institute of Science and Technology (KAIST)   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CHEMICAL BONDS; ELECTRONIC DENSITY OF STATES; ELECTRONIC STRUCTURE; ELECTRONS; ENERGY GAP; GROUND STATE; HAMILTONIANS; MATHEMATICAL OPERATORS; MATHEMATICAL TRANSFORMATIONS; POTENTIAL ENERGY; RELATIVITY;

BOND FISSION; KRAMER RESTRICTED COMPLETE ACTIVE SPACE SELF CONSISTENT FIELD METHOD; MOLECULAR SPINOR; POLYATOMIC MOLECULES; SPIN-ORBIT INTERACTIONS;

MOLECULAR DYNAMICS;

EID: 0346688954     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1626542     Document Type: Article

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