State Selective Equation of Motion Coupled Cluster Theory: Some Preliminary Results
AbstractA 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.
Scifeed alert for new publicationsNever miss any articles matching your research from any publisher
- Get alerts for new papers matching your research
- Find out the new papers from selected authors
- Updated daily for 49'000+ journals and 6000+ publishers
- Define your Scifeed now
Nooijen, M. State Selective Equation of Motion Coupled Cluster Theory: Some Preliminary Results. Int. J. Mol. Sci. 2002, 3, 656-675.
Nooijen M. State Selective Equation of Motion Coupled Cluster Theory: Some Preliminary Results. International Journal of Molecular Sciences. 2002; 3(6):656-675.Chicago/Turabian Style
Nooijen, Marcel. 2002. "State Selective Equation of Motion Coupled Cluster Theory: Some Preliminary Results." Int. J. Mol. Sci. 3, no. 6: 656-675.