Are properties derived from variance-optimized wave functions generally more accurate? Monte Carlo study of non-energy-related properties of H2, He, and LiH
Abstract
It is commonly believed that variance-optimized wave functions yield "satisfactory" if not, in principle, better estimates of non-energy-related physical properties than their energy-optimized counterparts. We test this notion by calculating a number of ground-state physical properties using a variety of variance- and energy-optimized wave functions for He, H2, and LiH. We gauge the quality of the properties using as a "metric" the sum of absolute relative errors. Our results suggest that the energy-optimized wave functions consistently provide better estimates of non-energy-related properties than variance-optimized ones. We present qualitative arguments supporting these findings.
- Publication:
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Journal of Chemical Physics
- Pub Date:
- March 2000
- DOI:
- 10.1063/1.481047
- Bibcode:
- 2000JChPh.112.4935S
- Keywords:
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- 31.15.-p;
- Calculations and mathematical techniques in atomic and molecular physics