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:
,
where 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)
http://dx.doi.org/10.1063/1.4718704
J. Chem. Phys. 136, 204108 (2012)
http://dx.doi.org/10.1063/1.4718704
May 30, 2012
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