CALCULATING ATOMIC PROPERTIES USING VARIATIONAL MONTE-CARLO

Using variational Monte Carlo and the explicitly-correlated wave funct ion forms optimized by Schmidt and Moskowitz, we compute a number of p roperties for the atoms He-Ne. The expectation value of the Hamiltonia n using these wave functions contains between 70.0% and 99.8% of the c orrelation energy for the neutral atoms (17 parameters), 60.8% and 99. 1% for selected cations (9 parameters), and 73.9% and 89.4% for select ed anions (17 parameters). For those properties which sample the valen ce region, our results are in good agreement with previous calculation s (where available). Because of-a defect in the wave function form, a substantial error is found in those properties which two electrons tha t are in close proximity. (C) 1995 American Institute of Physics.