Are properties derived from varianceoptimized wave functions generally more accurate? Monte Carlo study of nonenergyrelated properties of H_{2}, He, and LiH
Abstract
It is commonly believed that varianceoptimized wave functions yield "satisfactory" if not, in principle, better estimates of nonenergyrelated physical properties than their energyoptimized counterparts. We test this notion by calculating a number of groundstate physical properties using a variety of variance and energyoptimized wave functions for He, H_{2}, and LiH. We gauge the quality of the properties using as a "metric" the sum of absolute relative errors. Our results suggest that the energyoptimized wave functions consistently provide better estimates of nonenergyrelated properties than varianceoptimized ones. We present qualitative arguments supporting these findings.
 Publication:

Journal of Chemical Physics
 Pub Date:
 March 2000
 DOI:
 10.1063/1.481047
 Bibcode:
 2000JChPh.112.4935S
 Keywords:

 31.15.p;
 Calculations and mathematical techniques in atomic and molecular physics