Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 142, Issue 6, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.4907589
Keywords
-
Funding
- Engineering and Physical Sciences Research Council (EPSRC) of the UK
- EPSRC [EP/J017639/1, EP/K037870/1, EP/F032773/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/J017639/1, EP/K037870/1, EP/F032773/1] Funding Source: researchfish
Ask authors/readers for more resources
A recently published correlated electron pseudopotentials (CEPPs) method has been adapted for application to the 3d-transition metals, and to include relativistic effects. New CEPPs are reported for the atoms Sc-Fe, constructed from atomic quantum chemical calculations that include an accurate description of correlated electrons. Dissociation energies, molecular geometries, and zero-point vibrational energies of small molecules are compared with all electron results, with all quantities evaluated using coupled cluster singles doubles and triples calculations. The CEPPs give better results in the correlated-electron calculations than Hartree-Fock-based pseudopotentials available in the literature. (C) 2015 AIP Publishing LLC.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available