Journal of Physical Chemistry A, Vol.103, No.20, 3802-3803, 1999
Simple approximation of-core-correlation effects on binding energies
We present a method for estimating the core-correlation contribution to the binding energy of molecules without electronic structure calculations. The method is parametrized for molecules containing H, Li, Be, B, C, N, O, F, Al, Si, P, S, and Cl. This method can be used for the prediction and estimation and thermochemical properties of large molecules.
Keywords:SMALL POLYATOMIC-MOLECULES;TOTAL ATOMIZATION ENERGIES;ANHARMONIC-FORCE FIELD;BASIS-SET CONVERGENCE;POLARIZATIONFUNCTIONS;BENCHMARK CALCULATIONS;MODEL CHEMISTRY;WAVE-FUNCTIONS;FIRST-ROW;GEOMETRY