Communication: Extension of a universal explicit electron correlation correction to general complete active spaces.

J Chem Phys

Karlsruhe Institute of Technology, Institute of Physical Chemistry, Theoretical Chemistry Group, KIT Campus South, Fritz-Haber-Weg 2, 76131 Karlsruhe, Germany.

Published: June 2013

We present the extension of a recently proposed universal explicit electron correlation (F12) correction for multi-reference perturbation theories to general complete active spaces and arbitrary choices of complete active space self-consistent field (CASSCF) orbitals. This F12 correction is applied to Mukherjee's multi-reference second-order perturbation theory (Mk-MRPT2). Pilot examples show the expected reduction of the basis sets incompleteness error of about two cardinal numbers.

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http://dx.doi.org/10.1063/1.4810748DOI Listing

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