Application of improved virtual orbital based multireference methods to N2, LiF, and C4H6 systems

Journal of Chemical Physics

Volumn 129, Issue 24, 2008, Pages

  Chattopadhyay, Sudip ^a   Chaudhuri, Rajat K ^b   Mahapatra, Uttam Sinha ^c  

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

^b INDIAN INSTITUTE OF ASTROPHYSICS   (India)

^c TAKI GOVERNMENT COLLEGE   (India)

Author keywords

[No Author keywords available]

Indexed keywords

BOND LENGTH; BUTADIENE; EXCITED STATES; GROUND STATE; MOLECULES; NUMERICAL METHODS; PERTURBATION TECHNIQUES; POTENTIAL ENERGY; RELIABILITY THEORY;

COMPLETE ACTIVE SPACE; GEOMETRY OPTIMIZATION; MULTIREFERENCE METHODS; NORMAL-MODE FREQUENCIES; NUMERICAL GRADIENT; PERTURBATION THEORY; POTENTIAL ENERGY CURVES; SPECTROSCOPIC CONSTANTS;

LITHIUM COMPOUNDS;

EID: 58149231184     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3046454     Document Type: Article

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