6.8 Coupled-Cluster Methods

The following sections give short summaries of the various coupled-cluster based methods available in Q-Chem, most of which are variants of coupled-cluster theory. The basic object-oriented tools necessary to permit the implementation of these methods in Q-Chem was accomplished by Profs. Anna Krylov and David Sherrill, working at Berkeley with Martin Head-Gordon, and then continuing independently at the University of Southern California and Georgia Tech, respectively. While at Berkeley, Krylov and Sherrill also developed the optimized orbital coupled-cluster method, with additional assistance from Ed Byrd. The extension of this code to MP3, MP4, CCSD and QCISD is the work of Prof. Steve Gwaltney at Berkeley, while the extensions to QCCD were implemented by Ed Byrd at Berkeley. The original tensor library and CC/EOM suite of methods are handled by the CCMAN module of Q-Chem. Recently, a new code (termed CCMAN2) has been developed in Krylov group by Evgeny Epifanovsky and others, and a gradual transition from CCMAN to CCMAN2 has begun. During the transition time, both codes will be available for users via the CCMAN2 keyword.

Note:  All methods implemented in CCMAN2 can be executed in combination with the C-PCM implicit solvent model (section 7.10.13) and with the EFP method (section 11.5). Only energies and unrelaxed properties are available (no gradient).