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PCCP is the fastest general physical chemistry journal...and we're getting faster! We have just published a full paper, by Fred Manby and coworkers, less than 9 days after receipt. The paper can be read for free by following the link below.

The paper reports a theoretical breakthrough, analysing the errors in explicitly correlated electronic structure theory. One single error source is pinpointed as the culprit for incomplete convergence in explicitly correlated R12 electronic structure calculations. An interview with the authors can be read on the PCCP Hot articles page.

 

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PCCP Hot paper: Theoretical breakthrough - analysis of the errors in explicitly correlated electronic structure theory

A single error source is pinpointed as the culprit for incomplete convergence in explicitly correlated R12 electronic structure calculations


Analysis of the errors in explicitly correlated electronic structure theory
Andrew J. May, Edward Valeev, Robert Polly and Frederick R. Manby, Phys. Chem. Chem. Phys., 2005, 7, 2710
DOI: 10.1039/b507781h
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