Molecular applications of analytical gradient approach for the improved virtual orbital-complete active space configuration interaction method

Journal of Chemical Physics

Volumn 132, Issue 3, 2010, Pages

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

^a INDIAN INSTITUTE OF ASTROPHYSICS   (India)

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

^c TAKI GOVERNMENT COLLEGE   (India)

^d UNIVERSITY OF CHICAGO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALANINE DIPEPTIDES; ANALYTICAL DERIVATIVE; ANALYTICAL GRADIENTS; BENCHMARK CALCULATIONS; BIPHENYL MOLECULES; CAS-SCF; COMPLETE ACTIVE SPACE; COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELDS; CONVERGENCE PROBLEMS; EXCITED ELECTRONIC STATE; GEOMETRY OPTIMIZATION; GROUND STATE GEOMETRY; HARTREE-FOCK; OPEN-SHELL SYSTEMS; OPTIMIZED GEOMETRIES; PLESSET PERTURBATION THEORY; SADDLE POINT; SECOND ORDERS; TOTAL ENERGY; TRIPLET STATE; UNSTABLE MODES; VIBRATIONAL FREQUENCIES; VIRTUAL ORBITALS;

AMINO ACIDS; BENZENE; COMPUTATIONAL EFFICIENCY; DENSITY FUNCTIONAL THEORY; EXCITED STATES; GEOMETRY; OPTIMIZATION;

PERTURBATION TECHNIQUES;

EID: 78651465344     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3290203     Document Type: Article

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