Application of an efficient multireference approach to free-base porphin and metalloporphyrins: Ground, excited, and positive ion states

Journal of Chemical Physics

Volumn 135, Issue 8, 2011, Pages

  Chaudhuri, Rajat K ^a   Freed, Karl F ^b   Chattopadhyay, Sudip ^c   Mahapatra, Uttam Sinha ^d  

^a INDIAN INSTITUTE OF ASTROPHYSICS   (India)

^b UNIVERSITY OF CHICAGO   (United States)

^c INDIAN INSTITUTE OF ENGINEERING SCIENCE AND TECHNOLOGY   (India)

^d MAULANA AZAD COLLEGE   (India)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVE SPACES; COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELDS; DENSITY FUNCTIONAL THEORY CALCULATIONS; EXCITED-STATE GEOMETRIES; FREE-BASE PORPHIN; IMAGINARY FREQUENCY; LOW-LYING EXCITED STATE; MAGNESIUM PORPHYRINS; MANY-BODY; METAL DERIVATIVES; METALLOPORPHYRINS; MULTI REFERENCE; NORMAL-MODE FREQUENCIES; OPTIMIZED GEOMETRIES; PERTURBATION THEORY; SELF-CONSISTENT FIELD; VERTICAL EXCITATION ENERGY; ZINC PORPHYRINS;

CURRENT VOLTAGE CHARACTERISTICS; DENSITY FUNCTIONAL THEORY; EXCITATION ENERGY; EXPERIMENTS; GEOMETRY; GROUND STATE; IONIZATION POTENTIAL; MAGNESIUM; PERTURBATION TECHNIQUES; PORPHYRINS; POSITIVE IONS; ZINC;

EXCITED STATES;

EID: 80052397864     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3627153     Document Type: Article

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