Single point calculations using geometries derived at a lower level of theory: Caveats to be observed in using compound levels of theory or'double-barrelling'

Klein RA

Chemical Physics Letters, Vol.423, No.4-6, 413-416, 2006

DOI10.1016/j.cplett.2006.04.039 Export Citation

Single point calculations using geometries derived at a lower level of theory: Caveats to be observed in using compound levels of theory or'double-barrelling'

Klein RA

A rationale is provided for judging whether particular levels of theory can be safely used together for accurate quantum mechanical energy calculations at compound levels of theory, the 'double-barrelling' technique. Other caveats are also discussed. (c) 2006 Elsevier B.V. All rights reserved.