Journal of Chemical Physics, Vol.101, No.6, 4956-4963, 1994
Static Polarizabilities and Dipole-Moment Derivatives for the Closed-Shell Coupled-Cluster Singles and Doubles Wave-Function
Analytic expressions are presented for the static polarizabilities and dipole moment derivatives for the CCSD wave function as energy derivatives with respect to a field. Sample calculations are given for the isomers of cyanogen (NCCN, CNCN, CNNC).
Keywords:HARMONIC VIBRATIONAL FREQUENCIES;ENERGY DERIVATIVES;SPECTROSCOPIC PROPERTIES;INFRARED INTENSITIES;DIISOCYANOGEN CNNC;BASIS-SETS;ISOCYANOGEN;CNCN;CONSTANTS;MOLECULES