Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. III. Comparison with Born-Oppenheimer dynamics

Journal of Chemical Physics

Volumn 117, Issue 19, 2002, Pages 8694-8704

  Schlegel, H Bernhard ^a   Iyengar, Srinivasan S ^b   Li, Xiaosong ^a   Millam, John M ^a   Voth, Gregory A ^b   Scuseria, Gustavo E ^c   Frisch, Michael J ^d  

^a WAYNE STATE UNIVERSITY   (United States)

^b UNIVERSITY OF UTAH   (United States)

^c RICE UNIVERSITY   (United States)

^d GAUSSIAN INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; DEGREES OF FREEDOM (MECHANICS); ELECTRONIC STRUCTURE; EQUATIONS OF MOTION; FORMALDEHYDE; GROUND STATE; HYDROGEN BONDS; KINETIC ENERGY; LAGRANGE MULTIPLIERS; MATRIX ALGEBRA; PHOTODISSOCIATION; SODIUM CHLORIDE;

AB INITIO MOLECULAR DYNAMICS; ADIABATICITY; ATOM CENTERED GAUSSIAN FUNCTIONS; BORN-OPPENHEIMER APPROACH; CAR-PARRINELLO APPROACH; GENERALIZED VALENCE BOND; POTENTIAL ENERGY SURFACE; VELOCITY-VELOCITY AUTOCORRELATION FUNCTION;

MOLECULAR DYNAMICS;

EID: 18744373081     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1514582     Document Type: Article

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