Multipole moments using extended coupled cluster method

TitleMultipole moments using extended coupled cluster method
Publication TypeJournal Article
Year of Publication2013
AuthorsJoshi, SP, Vaval, N
JournalChemical Physics Letters
Volume568
Pagination170-175
Date PublishedMAY
ISSN0009-2614
Abstract

Using analytic extended coupled cluster (ECC) response approach quadrupole moments, dipole-quadrupole polarizabilities and dipole polarizabilities are studied. In the current implementation of the functional we have included all the double linked terms within (CCSD) approximation. These terms will be important for the accurate description of properties at the stretched geometries. We report the properties for carbon monoxide and hydrogen fluoride molecules, as a function of bond distance and compare our results for carbon monoxide with the full Cl results. We have also reported the properties of methane, tetrafluoromethane, acetylene, difluoroacetylene, water and ammonia. (C) 2013 Elsevier B.V. All rights reserved.

DOI10.1016/j.cplett.2013.03.013
Type of Journal (Indian or Foreign)Foreign
Impact Factor (IF)1.991
Divison category: 
Physical and Materials Chemistry