Abstract
The explicitly correlated second order Møller-Plesset (MP2-R12) methods perform well in reproducing the last detail of the correlation cusp, allowing higher accuracy than can be accessed through conventional means. Nevertheless in basis sets that are practical for calculations on larger systems (i.e., around triple- or perhaps quadruple-zeta) MP2-R12 fails to bridge the divide between conventional MP2 and the MP2 basis set limit. In this contribution we analyse the sources of error in MP2-R12 calculations in such basis sets. We conclude that the main source of error is the choice of the correlation factor r12. Sources of error that must be avoided for accurate quantum chemistry include the neglect of exchange commutators and the extended Brillouin condition. The generalized Brillouin condition is found not to lead to significant errors.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: 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.
