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ADF computer program

ADF Program System, Scientific Computing Modelling Nv Vrije Universiteit Theoretical Chemistry De Boelelaan 1083 1081 HV Amsterdam The Netherlands J.B. Foresman A. Frisch (1996). Exploring Chemistry with Electronic Structure Methods, 2"" Edition, Gaussian Inc., Pittsburgh. [Pg.181]

ADF Program System Release (2010) Scientific computing and modeUing NV. Vrije Uni-versiteit, Theoretical chemistry De Boelelaan 1083 1081 HV Amsterdam The Netherlands, Copyright 1993-2010 Scientific Computing Modelling NV Vrije Universiteit, Theoretical chemistry, Amsterdam, The Netherlands... [Pg.476]

Amsterdam Density Functional (ADF) is an accurate, parallelized, and powerful computational chemistiy program used to understand and predict chemical stmcture and reactivity with DFT [60], It is a popular tool to predict and imderstand magnetic, electric, optical, and vibrational spectra [61]. Heavy elements and transition metals can be modeled with ADF s relativistic zeroth order regular approximation (ZORA) approach and all-electron basis sets for the whole periodic table. It can be nsed to compnte IR freqnencies and intensities, vibrational circular dichroism (VCD), mobile block Hes-... [Pg.391]

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Amsterdam density functional (ADF computer program

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