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  Automatic Generation of Auxiliary Basis Sets

Stoychev, G. L., Auer, A. A., & Neese, F. (2017). Automatic Generation of Auxiliary Basis Sets. Journal of Chemical Theory and Computation, 13(2), 554-562. doi:10.1021/acs.jctc.6b01041.

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 Creators:
Stoychev, Georgi L.1, Author              
Auer, Alexander A.1, Author              
Neese, Frank1, Author              
Affiliations:
1Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society, ou_3023886              

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 Abstract: A procedure was developed to automatically generate auxiliary basis sets (ABSs) for use with the resolution of the identity (RI) approximation, starting from a given orbital basis set (OBS). The goal is to provide an accurate and universal solution for cases where no optimized ABSs are available. In this context, “universal” is understood as the ability of the ABS to be used for Coulomb, exchange, and correlation energy fitting. The generation scheme (denoted AutoAux) works by spanning the product space of the OBS using an even-tempered expansion for each atom in the system. The performance of AutoAux in conjunction with different OBSs [def2-SVP, def2-TZVP, def2-QZVPP, and cc-pwCVnZ (n = D, T, Q, 5)] has been evaluated for elements from H to Rn and compared to existing predefined ABSs. Due to the requirements of simplicity and universality, the generated ABSs are larger than the optimized ones but lead to similar errors in MP2 total energies (on the order of 10–5 to 10–4Eh/atom).

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Language(s): eng - English
 Dates: 2017-10-252017-01-102017-02-14
 Publication Status: Published in print
 Pages: 9
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.jctc.6b01041
 Degree: -

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Title: Journal of Chemical Theory and Computation
  Abbreviation : J. Chem. Theory Comput.
Source Genre: Journal
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Publ. Info: Washington, D.C. : American Chemical Society
Pages: - Volume / Issue: 13 (2) Sequence Number: - Start / End Page: 554 - 562 Identifier: ISSN: 1549-9618
CoNE: https://pure.mpg.de/cone/journals/resource/111088195283832