Journal of Chemical Physics, Vol.101, No.6, 4914-4919, 1994
Nonlinear Molecular-Properties Using Biorthogonal Response Approach
In this paper, we report the use of extended coupled cluster functional of Arponen, Bishop, and co-workers to implement a stationary biorthogonal response approach. The objective of this is to calculate nonlinear molecular properties like hyperpolarizability, etc. in a more convenient way.
Keywords:BODY PERTURBATION-THEORY;COUPLED-CLUSTER METHOD;MANY-ELECTRON THEORY;FULL CCSDT MODEL;GROUND-STATE;TRIPLE EXCITATIONS;ENERGY DERIVATIVES;HYDROGEN-FLUORIDE;WAVE-FUNCTIONS;EXPANSION