May 302012

My new paper with Matthias Hanuer, Andreas Köhn, and Jürgen Gauss has just appeared in JCP.  The significant contribution of this work is to introduce a new wave function for the internally contracted MRCC method based on a sequential transformation of the reference function (sqic-MRCC).  The sqic-MRCC wave function has the form:

\left| \Psi \right> = e^{\hat{T}_1} e^{\hat{T}_2} \cdots \left| \Phi \right> ,

where  \left| \Phi \right> is a multiconfigurational wave function.

Sequencing the exponential operator leads to an advantageous similarity-transformed Hamiltonian, which in turn leads to equations that are less complex with respect to the ic-MRCC method.  What’s most amazing is the fact that the ic-MRCC and sqic-MRCC methods yield almost identical energies.

A sequential transformation approach to the internally contracted multireference coupled cluster method
J. Chem. Phys. 136, 204108 (2012)
 May 30, 2012  Uncategorized

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