Explore
Implementation and Application of the Explicitly Correlated Coupled-cluster Method in Turbomole
Rafał A. Bachorz
2009
0 Ungluers have
Faved this Work
Login to Fave
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.
This book is included in DOAB.
Why read this book? Have your say.
You must be logged in to comment.
Rights Information
Are you the author or publisher of this work? If so, you can claim it as yours by registering as an Unglue.it rights holder.Downloads
This work has been downloaded 36 times via unglue.it ebook links.
- 36 - pdf (CC BY-NC-ND) at Unglue.it.
Keywords
- CCSD
- coupled-cluster theory
- explicit correlation
- thema EDItEUR::P Mathematics and Science::PN Chemistry
- transition-state theory
Links
DOI: 10.5445/KSP/1000011987Editions