Atomic properties from energy-optimized wave functions

Most of the variational Monte Carlo applications on quantum chemistry probl ems rely on variance-optimized wave functions. Recently, M. Snajdr and S. M . Rothstein, [J. Chem. Phys. 112, 4935 (2000)] have concluded that energy o ptimization allows one to obtain wave functions that provide better values for a wide variety of ground state properties. In this work we study the qu ality of energy-optimized wave functions obtained by using the methodology of Lin, Zhang, and Rappe [J. Chem. Phys. 112, 2650 (2000)], as compared wit h variance-optimized ones for He to Ne atoms. In order to assess this probl em we calculate the energy and some other selected properties. The accuracy and performance of the energy-optimization method is studied. A comparison of properties calculated with energy-optimized wave functions to those exi sting in the literature and obtained by means of variance-optimized wave fu nctions shows a better performance of the former. (C) 2001 American Institu te of Physics.