Implementation and Application of the Explicitly Correlated Coupled-cluster Method in Turbomole
Download or Read eBook Implementation and Application of the Explicitly Correlated Coupled-cluster Method in Turbomole PDF written by Rafal A. Bachorz and published by KIT Scientific Publishing. This book was released on 2009 with total page 113 pages. Available in PDF, EPUB and Kindle.
| Author | : Rafal A. Bachorz |
| Publisher | : KIT Scientific Publishing |
| Total Pages | : 113 |
| Release | : 2009 |
| ISBN-10 | : 9783866443921 |
| ISBN-13 | : 3866443927 |
| Rating | : 4/5 (21 Downloads) |
Book Synopsis Implementation and Application of the Explicitly Correlated Coupled-cluster Method in Turbomole by : Rafal A. Bachorz
Book excerpt: In this thesis the implementation of the explicitly correlated coupled-cluster singles-and-doubles model is presented. This tool is capable of efficiently calculating CCSD energies at the basis set limit with relatively small orbital basis sets. The implementation supports RHF, UHF and ROHF reference wave functions. The usefulness of the developed tool is illustrated with selected chemical applications.
