Conical intersection of the ground and first excited states of water: Energies and reduced density matrices from the anti-Hermitian contracted Schrödinger equation

Journal of Physical Chemistry A

Volumn 115, Issue 48, 2011, Pages 14120-14126

  Snyder, James W ^a   Mazziotti, David A ^a  

^a UNIVERSITY OF CHICAGO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; BASIS SETS; CONICAL INTERSECTION; DENSITY MATRIX; DINGER EQUATION; DIRECT CALCULATION; FIRST EXCITED STATE; MULTI REFERENCE; MULTICONFIGURATION SELF-CONSISTENT FIELDS; N-REPRESENTABILITY; SPATIAL SYMMETRY; STATES OF WATER; TWO-STATE; WAVE FUNCTION METHOD;

CALCULATIONS; QUANTUM THEORY;

EXCITED STATES;

EID: 82555182276     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp208013m     Document Type: Article

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