Implementation and application of the explicitly correlated coupled-cluster method in Turbomole
Overview & Synopsis
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.
Indexed from repository: Directory of Open Access Books
(
www.doabooks.org)
Document Information
| Document Title | Implementation and application of the explicitly correlated coupled-cluster method in Turbomole |
|---|---|
| Author / Organization | Bachorz, Rafal A. |
| Subject & Discipline | QD1-999 |
| Categories | Open Access Books |
| Publication Year | 2021 |
| License / Rights | Open Access / Creative Commons |
| Resource Verification | Listed PDF (Verification Pending) |
| Original Host Website |
Directory of Open Access Books
(www.doabooks.org)
|
| File Format | application/pdf (Portable Document Format) |
| Language | EN |
| Catalog ID | DOC-97527 |
| Original Source Link | Visit Source Page on www.doabooks.org » |