Display options
Cite
Anacker T, Hill JG, Friedrich J. Optimized Basis Sets for the Environment in the Domain-Specific Basis Set Approach of the Incremental Scheme. J Phys Chem A. 2016;120(15):2443-58doi: 10.1021/acs.jpca.6b01097.
Anacker, T., Hill, J. G., & Friedrich, J. (2016). Optimized Basis Sets for the Environment in the Domain-Specific Basis Set Approach of the Incremental Scheme. The journal of physical chemistry. A, 120(15), 2443-58. https://doi.org/10.1021/acs.jpca.6b01097
Anacker, Tony, et al. "Optimized Basis Sets for the Environment in the Domain-Specific Basis Set Approach of the Incremental Scheme." The journal of physical chemistry. A vol. 120,15 (2016): 2443-58. doi: https://doi.org/10.1021/acs.jpca.6b01097
Anacker T, Hill JG, Friedrich J. Optimized Basis Sets for the Environment in the Domain-Specific Basis Set Approach of the Incremental Scheme. J Phys Chem A. 2016 Apr 21;120(15):2443-58. doi: 10.1021/acs.jpca.6b01097. Epub 2016 Apr 12. PMID: 27002338.
Copy Download .nbib Format: NLM
Share it on

J Phys Chem A. 2016 Apr 21;120(15):2443-58. doi: 10.1021/acs.jpca.6b01097. Epub 2016 Apr 12.

Optimized Basis Sets for the Environment in the Domain-Specific Basis Set Approach of the Incremental Scheme.

The journal of physical chemistry. A

Tony Anacker, J Grant Hill, Joachim Friedrich

Affiliations

  1. Department of Theoretical Chemistry, Chemnitz University of Technology , Straße der Nationen 62, D-09111 Chemnitz, Germany.
  2. Department of Chemistry, University of Sheffield , Sheffield S3 7HF, U.K.

PMID: 27002338 DOI: 10.1021/acs.jpca.6b01097

Abstract

Minimal basis sets, denoted DSBSenv, based on the segmented basis sets of Ahlrichs and co-workers have been developed for use as environmental basis sets for the domain-specific basis set (DSBS) incremental scheme with the aim of decreasing the CPU requirements of the incremental scheme. The use of these minimal basis sets within explicitly correlated (F12) methods has been enabled by the optimization of matching auxiliary basis sets for use in density fitting of two-electron integrals and resolution of the identity. The accuracy of these auxiliary sets has been validated by calculations on a test set containing small- to medium-sized molecules. The errors due to density fitting are about 2-4 orders of magnitude smaller than the basis set incompleteness error of the DSBSenv orbital basis sets. Additional reductions in computational cost have been tested with the reduced DSBSenv basis sets, in which the highest angular momentum functions of the DSBSenv auxiliary basis sets have been removed. The optimized and reduced basis sets are used in the framework of the domain-specific basis set of the incremental scheme to decrease the computation time without significant loss of accuracy. The computation times and accuracy of the previously used environmental basis and that optimized in this work have been validated with a test set of medium- to large-sized systems. The optimized and reduced DSBSenv basis sets decrease the CPU time by about 15.4% and 19.4% compared with the old environmental basis and retain the accuracy in the absolute energy with standard deviations of 0.99 and 1.06 kJ/mol, respectively.

Publication Types