Ornstein-Uhlenbeck diffusion quantum Monte Carlo study on the bond lengths and harmonic frequencies of some first-row diatomic molecules

Shih-I Lu

doi:10.1063/1.1639370

Ornstein-Uhlenbeck diffusion quantum Monte Carlo study on the bond lengths and harmonic frequencies of some first-row diatomic molecules

J Chem Phys. 2004 Feb 15;120(7):3185-8. doi: 10.1063/1.1639370.

Author

Shih-I Lu¹

Affiliation

¹ Department of Applied Chemistry, Fooyin University, 151 Chinhsueh Road, Ta-Liao Hsiang, Kaohsiung Hsien, 831 Taiwan. sc054@mail.fy.edu.tw

PMID: 15268471
DOI: 10.1063/1.1639370

Abstract

This article accesses the performance of the Ornstein-Uhlenbeck diffusion quantum Monte Carlo with regard to the calculation of molecular geometries and harmonic frequencies of H2, LiH, HF, Li2, LiF, CO, N2, and F2 molecules. A comparison of the results for the eight first-row diatomic molecules from experiments, CCSD(T)/6-311G(3df,3pd) and CCSD(T)/cc-pV5Z levels of theory as well as our work is given. The results presented show that quantum Monte Carlo is becoming powerful tools for ab initio electronic structure calculations.