title: Analytic calculation of second-order electric response properties with the normalized elimination of the small component (NESC) method.
abstract: Analytic second derivatives of the relativistic energy for the calculation of electric response properties are derived utilizing the normalized elimination of the small component (NESC) method. Explicit formulas are given for electric static dipole polarizabilities and infrared intensities by starting at the NESC representation of electric dipole moments. The analytic derivatives are implemented in an existing NESC program and applied to calculate dipole moments, polarizabilities, and the infrared spectra of gold- and mercury-containing molecules as well as some actinide molecules. Comparison with experiment reveals the accuracy of NESC second order electric response properties.
authors.affiliation: Department of Chemistry, Southern Methodist University, 3215 Daniel Ave., Dallas, Texas 75275-0314, USA.
authors.forename: Wenli
authors.initials: W
authors.lastname: Zou
authors.forename: Michael
authors.initials: M
authors.lastname: Filatov
authors.forename: Dieter
authors.initials: D
authors.lastname: Cremer