Teitl: New Computational Methods for Molecular Electronic Structure
Arianwyr
Engineering and Physical Sciences Research Council
Prif Ymchwiliwr
Cyd-Ymchwilwyr
Knowles, Peter
Manylion y Prosiect
Dyddiad dechrau: 01.10.2013
Dyddiad gorffen: 30.09.2016
Crynodeb
The Quasi-variational Coupled Cluster (QVCC) method (http://dx.doi.org/10.1063/1.3680560) will be extended to enable open-shell molecules to be treated, and an efficient computer code that implements this theory will be written. The method will then be deployed on a number of instances of breaking single and multiple covalent
bonds, in order to evaluate its effectiveness.
Subsequent phases of the project are open-ended, but are likely to include the application of the methodology to several topical chemical examples, and the development of a dressed single particle theory for electrons in molecules as a natural extension of QVCC.
Setiau Data Cysylltiedig
- Computational timings of Traditional and Quasi-Variational Coupled-Cluster methods (2017)
- Single point energies and statistics for the CRBH20, BHPERI, DARC, ISOMER20, O3ADD6 and CRIEGEE databases (2017)
- Spectroscopic constants for third-row diatomics, calculated with single- and multi-reference methods (2017)