Abstract
The isomerization of bicyclo[1.1.0]butane which comprises species with different multireference character is studied by means of the diffusion quantum Monte Carlo method (DMC). Accurate multireference DMC calculations are presented. It can be shown that at most three configuration state functions are required to achieve a balanced description of dynamical and nondynamical electron correlation. A general scheme is described that promotes efficient error cancellation in multireference DMC calculations.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.