Ornstein-Uhlenbeck diffusion quantum Monte Carlo study on the bond lengths and harmonic frequencies of some first-row diatomic molecules.
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.
Lu
Shih-I
SI
Department of Applied Chemistry, Fooyin University, 151 Chinhsueh Road, Ta-Liao Hsiang, Kaohsiung Hsien, 831 Taiwan. sc054@mail.fy.edu.tw