Diffusion quantum Monte Carlo for equilibrium structures and harmonic frequencies of ethane and ozone molecules

Shih-I Lu

doi:10.1063/1.1738114

Diffusion quantum Monte Carlo for equilibrium structures and harmonic frequencies of ethane and ozone molecules

J Chem Phys. 2004 Jun 8;120(22):10423-5. doi: 10.1063/1.1738114.

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: 15268070
DOI: 10.1063/1.1738114

Abstract

Application of the Ornstein-Uhlenbeck diffusion quantum Monte Carlo method in combination with a trial wave function constructed from the floating spherical Gaussian orbitals and spherical Gaussian geminals to studies on the equilibrium structures and harmonic frequencies of ethane and ozone is presented. These Monte Carlo computed results are compared with those of experiments as well as the coupled cluster methods with the correlation consistent basis sets for the two molecules. For ozone, we also compare the Monte Carlo results with the results from multireference calculations.