Geometry optimization of radicaloid systems using improved virtual orbital-complete active space configuration interaction (IVO-CASCI) analytical gradient method

Journal of Physical Chemistry A

Volumn 115, Issue 16, 2011, Pages 3665-3678

  Chattopadhyay, Sudip ^a   Chaudhuri, Rajat K ^b   Freed, Karl F ^c  

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

^b INDIAN INSTITUTE OF ASTROPHYSICS   (India)

^c UNIVERSITY OF CHICAGO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; ACTIVE SPACES; ANALYTICAL DERIVATIVE; ANALYTICAL GRADIENTS; ARBITRARY SPIN; BASIS SETS; BICYCLIC STRUCTURE; CAS-SCF; COMPLETE ACTIVE SPACE; COMPUTATIONAL COSTS; CONFIGURATION INTERACTIONS; CONVERGENCE PROBLEMS; DIRADICALS; ENERGY GRADIENTS; EQUILIBRIUM GEOMETRIES; GEOMETRY OPTIMIZATION; IR SPECTRUM; MANY-BODY APPROACH; MONOCYCLIC STRUCTURES; MULTI REFERENCE; OPEN-SHELL MOLECULES; RELATIVE STABILITIES; SELF-CONSISTENT FIELD; THEORETICAL CALCULATIONS; TRIMETHYLENEMETHANE; VIRTUAL ORBITALS;

GEOMETRY; GRADIENT METHODS; ISOMERS; POSITIVE IONS;

CALCULATIONS;

BENZENE DERIVATIVE; DRUG DERIVATIVE; FREE RADICAL; METHANE; PYRIDINE DERIVATIVE; TRIMETHYLENEMETHANE;

ARTICLE; CHEMISTRY; QUANTUM THEORY;

BENZENE DERIVATIVES; FREE RADICALS; METHANE; PYRIDINES; QUANTUM THEORY;

EID: 79953845155     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp103536w     Document Type: Article

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