English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT

Released

Journal Article

Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar

MPS-Authors
/persons/resource/persons54404

Zhang,  Igor Ying
Theory, Fritz Haber Institute, Max Planck Society;

/persons/resource/persons21998

Ren,  Xinguo
Theory, Fritz Haber Institute, Max Planck Society;
Key Laboratory of Quantum Information, University of Science and Technology of China;

/persons/resource/persons22010

Rinke,  Patrick
Theory, Fritz Haber Institute, Max Planck Society;

/persons/resource/persons21379

Blum,  Volker
Theory, Fritz Haber Institute, Max Planck Society;
Duke University, MEMS Department, Durham, NC 27708, USA;

/persons/resource/persons22064

Scheffler,  Matthias
Theory, Fritz Haber Institute, Max Planck Society;

External Resource
No external resources are shared
Fulltext (restricted access)
There are currently no full texts shared for your IP range.
Fulltext (public)

1367-2630_15_12_123033.pdf
(Publisher version), 2MB

Supplementary Material (public)
There is no public supplementary material available
Citation

Zhang, I. Y., Ren, X., Rinke, P., Blum, V., & Scheffler, M. (2013). Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar. New Journal of Physics, 15(12): 123033. doi:10.1088/1367-2630/15/12/123033.


Cite as: https://hdl.handle.net/11858/00-001M-0000-0014-C57E-3
Abstract
We present a series of numerically tabulated atom-centered orbital (NAO) basis sets
with valence-correlation consistency (VCC), termed NAO-VCC-nZ. Here the index
\nZ" refers to the number of basis functions used for the valence shell with n = 2, 3,
4, 5. These basis sets are constructed analogous to Dunning's cc-pVnZ, but utilize
the more
exible shape of NAOs. Moreover, an additional group of (sp) basis functions,
called enhanced minimal basis, is established in NAO-VCC-nZ, increasing the
contribution of the s and p functions to achieve the valence-correlation consistency.
NAO-VCC-nZ basis sets are generated by minimizing the frozen-core RPA total energies
of individual atoms from H to Ar. We demonstrate that NAO-VCC-nZ basis
sets are suitable for converging electronic total-energy calculations based on valenceonly
(frozen-core) correlation methods which contain explicit sums over unoccupied
states (e.g., the random-phase approximation (RPA) or second order Mller-Plesset
perturbation theory (MP2)). The basis set incompleteness error, including the basis
set superposition error, can be gradually reduced with the increase of the index \n",
and can be removed using two-point extrapolation schemes.