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

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Title Systematic comparison of DFT and CCSD dipole moments, polarizabilities and hyperpolarizabilities
 
Creator KARNE, AS
VAVAL, N
PAL, S
VASQUEZ-PEREZ, JM
KOSTER, AM
CALAMINICI, P
 
Subject DENSITY PERTURBATION-THEORY
CORRELATED MOLECULAR CALCULATIONS
FUNCTIONAL RESPONSE APPROACH
GAUSSIAN-BASIS SETS
ELECTRON CORRELATION
NONITERATIVE APPROXIMATION
1ST HYPERPOLARIZABILITIES
GAS
(HYPER)POLARIZABILITIES
POTENTIALS
 
Description 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.
 
Publisher ELSEVIER SCIENCE BV
 
Date 2016-01-14T13:34:56Z
2016-01-14T13:34:56Z
2015
 
Type Article
 
Identifier CHEMICAL PHYSICS LETTERS, 635,168-173
0009-2614
1873-4448
http://dx.doi.org/10.1016/j.cplett.2015.06.046
http://dspace.library.iitb.ac.in/jspui/handle/100/17628
 
Language en