Multipole moments using extended coupled cluster method

• Published in: Chemical physics letters Vol. 568-569; pp. 170 - 175
• Main Authors: Joshi, Sayali P., Vaval, Nayana
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.05.2013
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2013.03.013

[Display omitted] •Extended coupled cluster method is used for all calculations.•The calculations are done by using analytic response approach.•Quadruple moments for molecules are calculated.•Dipole polarizabilities as well as dipole–quadrupole polarizabilities are evaluated. 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 CI results. We have also reported the properties of methane, tetrafluoromethane, acetylene, difluoroacetylene, water and ammonia.