A new ONIOM implementation in Gaussian98. Part I. The calculation of energies, gradients, vibrational frequencies and electric field derivatives

Journal of Molecular Structure: THEOCHEM

Volumn 461-462, Issue , 1999, Pages 1-21

  Dapprich, Stefan ^a,c   Komáromi, István ^a,d   Byun, K Suzie ^a   Morokuma, Keiji ^a   Frisch, Michael J ^b  

^a EMORY UNIVERSITY   (United States)

^b Lorentzian Incorporated   (United States)

^c UNIVERSITY OF KARLSRUHE   (Germany)

^d UNIVERSITY OF DEBRECEN   (Hungary)

Author keywords

Ab initio methods; Energy gradients; Molecular properties; ONIOM

Indexed keywords

ACETALDEHYDE; METAL COMPLEX; PROPIONALDEHYDE;

ARTICLE; CHEMICAL BOND; DIPOLE; ELECTRIC FIELD; ENERGY; HYPERPOLARIZATION; MATHEMATICAL ANALYSIS; MATHEMATICAL COMPUTING; MOLECULAR DYNAMICS; POLARIZATION; VIBRATION;

EID: 0033515394     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(98)00475-8     Document Type: Article

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