Comparison of the Auxiliary Density Perturbation Theory and the Noniterative Approximation to the Coupled Perturbed Kohn−Sham Method: Case Study of the Polarizabilities of Disubstituted Azoarene Molecules

We present a theoretical study of the polarizabilities of free and disubstituted azoarenes employing auxiliary density perturbation theory (ADPT) and the noniterative approximation to the coupled perturbed Kohn−Sham (NIA-CPKS) method. Both methods are noniterative but use different approaches to obt...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2010-02, Vol.114 (6), p.2357-2364
Hauptverfasser:	Shedge, Sapana V, Carmona-Espíndola, Javier, Pal, Sourav, Köster, Andreas M
Format:	Artikel
Sprache:	eng
Schlagworte:	A: Molecular Structure, Quantum Chemistry, General Theory Azo Compounds - chemistry Calixarenes - chemistry Computer Simulation Models, Chemical Quantum Theory
Online-Zugang:	Volltext
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