Data for "Energetics of H2 clusters from density functional and coupled cluster theories"
Repository URI
Repository DOI
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Type
Dataset
Change log
Authors
Needs, RJ
Lopez Rios, P
Trail, JR
Description
Data for "Energetics of H2 clusters from density functional and coupled cluster theories"
Version
Software / Usage instructions
- MOLPRO files are compatible with MOLPRO version 2012.1.
For information of how to get a copy of MOLPRO visit:
http://www.molpro.net
- CASINO files are compatible with CASINO version 2.13 and later.
For information on how to get a copy of CASINO visit:
http://vallico.net/casinoqmc/
- For information on the DFT-D3 code of Stefan Grimme visit:
http://www.thch.uni-bonn.de/tc/index.php?section=downloads&subsection=DFT-D3&lang=english
Keywords
DFT, CCSD(T), Molecular hydrogen
Publisher
Sponsorship
Engineering and Physical Sciences Research Council (EP/J017639/1)