Mar 172011
 

My article on internally contracted MRCC theory: “An orbital-invariant internally contracted multireference coupled cluster approach” [F. A. Evangelista and J. Gauss, J. Chem. Phys. 134, 114102 (2011)] was finally published in the Journal of Chemical Physics. In this paper I try to depart from the Jeziorski-Monkhorst (JM) ansatz and explore a simple generalization of single-reference coupled cluster theory that uses a multideterminantal reference wave function. This works relates to previous studies of Banerjee and Simons [A. Banerjee and J. Simons, J. Chem. Phys. 76, 4548 (1982)] and many others.
The central result is that the ic-MRCC approach is more accurate than state-specific MRCC approaches based on the Jeziorski-Monkhorst ansatz. Moreover, ic-MRCC is orbital invariant (we test and prove it in the paper), and thus it is formally superior to JM-based methods.
A lot of work still needs to be done in this direction and some of the problematic aspects of the theory are discussed in the paper. The most important one is the elimination of linearly dependent excitations.

 March 17, 2011  Articles

  One Response to “New article on internally contracted MRCC theory”

  1. Francesco, I would really like to read your paper. Would you mind sending me a copy? Hope all is well in Germany. – Micah

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