01499nas a2200181   4500008004100000022001400041245010100055210006900156260007300225300001200298490000800310520079000318100001801108700002101126700001601147700002301163856013101186       2010                        eng d  a0009-261400aMolecular electric dipole moments using the GVVPT2 variant of multireference perturbation theory0 aMolecular electric dipole moments using the GVVPT2 variant of mu  aPO BOX 211, 1000 AE AMSTERDAM, NETHERLANDSbELSEVIER SCIENCE BVcFEB  a116-1210 v4873 a<p>A Lagrangian approach for electric dipoles within second order Generalized Van Vleck Perturbation Theory (GVVPT2) is presented. The Lagrangian approach for this response property requires that only one, perturbation-independent, set of simultaneous equations needs to be solved. The presented formulation is demonstrated numerically on several well studied molecules at their equilibrium bond lengths and on the complete potential energy curves of the ground and first excited states of LiH. Numerical corroboration of the expected continuity for molecular properties for the GVVPT2 method is observed. It is seen that the GVVPT2 electric dipoles are in good agreement with experiment and with other high accuracy theoretical methods. (C) 2010 Elsevier B.V. All rights reserved.</p>1 aTheis, Daniel1 aKhait, Yuriy, G.1 aPal, Sourav1 aHoffmann, Mark, R.  uhttps://library.ncl.res.in/content/molecular-electric-dipole-moments-using-gvvpt2-variant-multireference-perturbation-theory-0