June 2002 - 7 articles
I present a personal viewpoint on multi-reference coupled-cluster theory, its pros and cons. I also suggest some criteria that should be satisfied by multi-reference CC, not the least of which is to develop a tool that will be (almost!) as easy to ap...
Multi-reference effects can be covered by density functional theory (DFT) either implicitly via the exchange-correlation functional or explicitly via the form of the Kohn-Sham wave function. With the help of the exchange hole it is shown that the sel...
The formalism for multi-state multireference configuration-based Rayleigh-Schrödinger perturbation theory and procedures for its implementation for the second-order and third-order energy within a multireference configuration interaction computer pro...
A multireference variant of coupled cluster theory is described that applies to systems that can qualitatively be described by deleting two electrons from a closed shell determinant, for example biradicals, single bond breaking processes, or valence...
Some recent advances in the area of multi-reference coupled-cluster theory of the state-universal type are overviewed. An emphasis is placed on the following new developments: (i) the idea of combining the state-universal multi-reference coupled-clus...
In this paper, we present formulation based on constrained variational approach to compute higher energy derivatives upto third order in Hilbert Space Multi-Reference Coupled Cluster (HSMRCC) Theory. This is done through the use of a functional with...
We present in this paper two new versions of Rayleigh-Schr¨odinger (RS) and the Brillouin-Wigner (BW) state-specific multi-reference perturbative theories (SSMRPT) which stem from our state-specific multi-reference coupled-cluster formalism (SS-MRCC)...
Get Alerted
Add your email address to receive forthcoming issues of this journal.
