Next Article in Journal / Special Issue
The State-Universal Multi-Reference Coupled-Cluster Theory: An Overview of Some Recent Advances
Previous Article in Journal / Special Issue
Multi-state Multireference Rayleigh–Schrödinger Perturbation Theory for Mixed Electronic States: Second and Third Order
Article

State Selective Equation of Motion Coupled Cluster Theory: Some Preliminary Results

Department of Chemistry, Princeton University, Princeton NJ 08544, USA
Int. J. Mol. Sci. 2002, 3(6), 656-675; https://0-doi-org.brum.beds.ac.uk/10.3390/i3060656
Received: 21 December 2001 / Accepted: 19 March 2002 / Published: 30 June 2002
(This article belongs to the Special Issue Multireference Quantum Chemical Methods)
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 excited states. The theory can be generalized to arbitrary open-shell systems and takes a form that is akin to equation-of-motion coupled cluster theory, but where all wave function parameters are explicitly optimized for the state of interest. The implementation of the present methods was accomplished in an automated fashion using the recently developed Automatic Program Generator (APG). We present benchmark results for the O2 and F2 molecules and investigate the behaviour of a number of closely related variants within the same general framework. View Full-Text
Keywords: Multireference electronic structure; Coupled cluster; Electronically excited states; Automatic code generation Multireference electronic structure; Coupled cluster; Electronically excited states; Automatic code generation
MDPI and ACS Style

Nooijen, M. State Selective Equation of Motion Coupled Cluster Theory: Some Preliminary Results. Int. J. Mol. Sci. 2002, 3, 656-675. https://0-doi-org.brum.beds.ac.uk/10.3390/i3060656

AMA Style

Nooijen M. State Selective Equation of Motion Coupled Cluster Theory: Some Preliminary Results. International Journal of Molecular Sciences. 2002; 3(6):656-675. https://0-doi-org.brum.beds.ac.uk/10.3390/i3060656

Chicago/Turabian Style

Nooijen, Marcel. 2002. "State Selective Equation of Motion Coupled Cluster Theory: Some Preliminary Results" International Journal of Molecular Sciences 3, no. 6: 656-675. https://0-doi-org.brum.beds.ac.uk/10.3390/i3060656

Find Other Styles

Article Access Map by Country/Region

1
Only visits after 24 November 2015 are recorded.
Back to TopTop