MP2-F12 Basis Set Convergence for the S66 Noncovalent Interactions Benchmark: Transferability of the Complementary Auxiliary Basis Set (CABS)

Nitai Sylvetsky; Manoj Kumar Kesharwani; Jan M. L. Martin

doi:https://doi.org/10.1063/1.5012285

MP2-F12 Basis Set Convergence for the S66 Noncovalent Interactions Benchmark: Transferability of the Complementary Auxiliary Basis Set (CABS)

Nitai Sylvetsky, Manoj Kumar Kesharwani, Jan M. L. Martin

Department of Molecular Chemistry and Materials Science

Weizmann Institute Of Science

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Abstract

Complementary auxiliary basis sets for F12 explicitly correlated calculations appear to be more transferable between orbital basis sets than has been generally assumed. We also find that aVnZ-F12 basis sets, originally developed with anionic systems in mind, appear to be superior for noncovalent interactions as well, and propose a suitable CABS sequence for them.

Original language	English
Title of host publication	PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2017 (ICCMSE-2017)
Editors	TE Simos, Z Kalogiratou, T Monovasilis
Publisher	American Institute of Physics
Number of pages	4
DOIs	https://doi.org/10.1063/1.5012285
State	Published - Feb 2017
Event	International Conference of Computational Methods in Sciences and Engineering 2017 - Thessaloniki, Greece Duration: 21 Apr 2017 → 25 Apr 2017

Publication series

Name	AIP Conference Proceedings
Volume	1906
ISSN (Print)	0094-243X

Conference

Conference	International Conference of Computational Methods in Sciences and Engineering 2017
Abbreviated title	ICCMSE 2017
Country/Territory	Greece
City	Thessaloniki
Period	21/04/17 → 25/04/17

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https://doi.org/10.1063/1.5012285

http://arxiv.org/abs/1705.01891License: Other

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Sylvetsky, N., Kesharwani, M. K., & Martin, J. M. L. (2017). MP2-F12 Basis Set Convergence for the S66 Noncovalent Interactions Benchmark: Transferability of the Complementary Auxiliary Basis Set (CABS). In TE. Simos, Z. Kalogiratou, & T. Monovasilis (Eds.), PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2017 (ICCMSE-2017) (AIP Conference Proceedings; Vol. 1906). American Institute of Physics. https://doi.org/10.1063/1.5012285

Sylvetsky, Nitai ; Kesharwani, Manoj Kumar ; Martin, Jan M. L. / MP2-F12 Basis Set Convergence for the S66 Noncovalent Interactions Benchmark : Transferability of the Complementary Auxiliary Basis Set (CABS). PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2017 (ICCMSE-2017). editor / TE Simos ; Z Kalogiratou ; T Monovasilis. American Institute of Physics, 2017. (AIP Conference Proceedings).

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abstract = "Complementary auxiliary basis sets for F12 explicitly correlated calculations appear to be more transferable between orbital basis sets than has been generally assumed. We also find that aVnZ-F12 basis sets, originally developed with anionic systems in mind, appear to be superior for noncovalent interactions as well, and propose a suitable CABS sequence for them.",

author = "Nitai Sylvetsky and Kesharwani, {Manoj Kumar} and Martin, {Jan M. L.}",

note = "This research was supported by the Israel Science Foundation (grant 1358/15), the Minerva Foundation, the Lise Meitner-Minerva Center for Computational Quantum Chemistry, and the Helen and Martin Kimmel Center for Molecular Design (Weizmann Institute of Science).; International Conference of Computational Methods in Sciences and Engineering 2017 ; Conference date: 21-04-2017 Through 25-04-2017",

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doi = "https://doi.org/10.1063/1.5012285",

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publisher = "American Institute of Physics",

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Sylvetsky, N, Kesharwani, MK & Martin, JML 2017, MP2-F12 Basis Set Convergence for the S66 Noncovalent Interactions Benchmark: Transferability of the Complementary Auxiliary Basis Set (CABS). in TE Simos, Z Kalogiratou & T Monovasilis (eds), PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2017 (ICCMSE-2017). AIP Conference Proceedings, vol. 1906, American Institute of Physics, International Conference of Computational Methods in Sciences and Engineering 2017, Thessaloniki, Greece, 21/04/17. https://doi.org/10.1063/1.5012285

MP2-F12 Basis Set Convergence for the S66 Noncovalent Interactions Benchmark: Transferability of the Complementary Auxiliary Basis Set (CABS). / Sylvetsky, Nitai; Kesharwani, Manoj Kumar; Martin, Jan M. L.
PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2017 (ICCMSE-2017). ed. / TE Simos; Z Kalogiratou; T Monovasilis. American Institute of Physics, 2017. (AIP Conference Proceedings; Vol. 1906).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

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T2 - International Conference of Computational Methods in Sciences and Engineering 2017

AU - Sylvetsky, Nitai

AU - Kesharwani, Manoj Kumar

AU - Martin, Jan M. L.

N1 - This research was supported by the Israel Science Foundation (grant 1358/15), the Minerva Foundation, the Lise Meitner-Minerva Center for Computational Quantum Chemistry, and the Helen and Martin Kimmel Center for Molecular Design (Weizmann Institute of Science).

PY - 2017/2

Y1 - 2017/2

N2 - Complementary auxiliary basis sets for F12 explicitly correlated calculations appear to be more transferable between orbital basis sets than has been generally assumed. We also find that aVnZ-F12 basis sets, originally developed with anionic systems in mind, appear to be superior for noncovalent interactions as well, and propose a suitable CABS sequence for them.

AB - Complementary auxiliary basis sets for F12 explicitly correlated calculations appear to be more transferable between orbital basis sets than has been generally assumed. We also find that aVnZ-F12 basis sets, originally developed with anionic systems in mind, appear to be superior for noncovalent interactions as well, and propose a suitable CABS sequence for them.

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DO - https://doi.org/10.1063/1.5012285

M3 - منشور من مؤتمر

T3 - AIP Conference Proceedings

BT - PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2017 (ICCMSE-2017)

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A2 - Kalogiratou, Z

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PB - American Institute of Physics

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Sylvetsky N, Kesharwani MK, Martin JML. MP2-F12 Basis Set Convergence for the S66 Noncovalent Interactions Benchmark: Transferability of the Complementary Auxiliary Basis Set (CABS). In Simos TE, Kalogiratou Z, Monovasilis T, editors, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2017 (ICCMSE-2017). American Institute of Physics. 2017. (AIP Conference Proceedings). doi: https://doi.org/10.1063/1.5012285

MP2-F12 Basis Set Convergence for the S66 Noncovalent Interactions Benchmark: Transferability of the Complementary Auxiliary Basis Set (CABS)

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