01619nas a2200205   4500008004100000022001400041245010100055210006900156260007300225300001200298490000800310520084900318100002201167700001801189700001601207700002801223700002501251700002501276856011201301       2015                        eng d  a0009-261400aSystematic comparison of DFT and CCSD dipole moments, polarizabilities and hyperpolarizabilities0 aSystematic comparison of DFT and CCSD dipole moments polarizabil  aPO BOX 211, 1000 AE AMSTERDAM, NETHERLANDSbELSEVIER SCIENCE BVcAUG  a168-1730 v6353 a<p>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.</p>1 aKarne, Anagha, S.1 aVaval, Nayana1 aPal, Sourav1 aVasquez-Perez, Jose, M.1 aKoester, Andreas, M.1 aCalaminici, Patrizia  uhttps://library.ncl.res.in/content/systematic-comparison-dft-and-ccsd-dipole-moments-polarizabilities-and-200782nas a2200193   4500008004100000022001400041245012500055210006900180260007300249300001200322490000800334100002200342700001800364700001600382700002800398700002500426700002500451856011200476       2015                        eng d  a0009-261400aSystematic comparison of DFT and CCSD dipole moments, polarizabilities and hyperpolarizabilities (vol 635, pg 168, 2015)0 aSystematic comparison of DFT and CCSD dipole moments polarizabil  aPO BOX 211, 1000 AE AMSTERDAM, NETHERLANDSbELSEVIER SCIENCE BVcSEP  a228-2290 v6361 aKarne, Anagha, S.1 aVaval, Nayana1 aPal, Sourav1 aVasquez-Perez, Jose, M.1 aKoester, Andreas, M.1 aCalaminici, Patrizia  uhttps://library.ncl.res.in/content/systematic-comparison-dft-and-ccsd-dipole-moments-polarizabilities-and-1