Systematic comparison of DFT and CCSD dipole moments, polarizabilities and hyperpolarizabilities

TitleSystematic comparison of DFT and CCSD dipole moments, polarizabilities and hyperpolarizabilities
Publication TypeJournal Article
Year of Publication2015
AuthorsKarne, AS, Vaval, N, Pal, S, Vasquez-Perez, JM, Koester, AM, Calaminici, P
JournalChemical Physics Letters
Volume635
Pagination168-173
Date PublishedAUG
ISSN0009-2614
Abstract

A comparative study of dipole moments, polarizabilities and hyperpolarizabilities of 16 different molecules is performed employing two completely different theoretical approaches namely, density functional theory (DFT) and coupled cluster singles and doubles (CCSD). Both methods include electron correlation. The CCSD method is more accurate but highly expensive. DFT with auxiliary density allows non-iterative solutions which is computational advantage and useful for large molecules. Dipole moments and polarizability calculations from DFT are in very good agreement with CCSD calculations. However, negative hyperpolarizability values from DFT differ significantly from their CCSD counterparts, whereas positive hyperpolarizabilities show reasonable agreement between these methodologies. (C) 2015 Elsevier B.V. All rights reserved.

DOI10.1016/j.cplett.2015.06.046
Type of Journal (Indian or Foreign)

Foreign

Impact Factor (IF)

1.86

Divison category: 
Physical and Materials Chemistry