Surprising performance for vibrational frequencies of the distinguishable clusters with singles and doubles (DCSD) and MP2.5 approximations

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

doi:10.1063/1.5012284

Surprising performance for vibrational frequencies of the distinguishable clusters with singles and doubles (DCSD) and MP2.5 approximations

Manoj Kumar Kesharvani, Nitai Sylvetsky, 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

We show that the DCSD (distinguishable clusters with all singles and doubles) correlation method permits the calculation of vibrational spectra at near-CCSD(T) quality but at no more than CCSD cost, and with comparatively inexpensive analytical gradients. For systems dominated by a single reference configuration, even MP2.5 is a viable alternative, at MP3 cost. MP2.5 performance for vibrational frequencies is comparable to double hybrids such as DSD-PBEP86-D3BJ, but without resorting to empirical parameters. DCSD is also quite suitable for computing zero-point vibrational energies in computational thermochemistry.

Original language	English
Title of host publication	Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017
Publisher	American Institute of Physics
Volume	1906
ISBN (Electronic)	9780735415966
DOIs	https://doi.org/10.1063/1.5012284
State	Published - 28 Nov 2017
Event	International Conference of Computational Methods in Sciences and Engineering 2017 - Thessaloniki, Greece Duration: 21 Apr 2017 → 25 Apr 2017

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

All Science Journal Classification (ASJC) codes

General Physics and Astronomy

Access to Document

10.1063/1.5012284

http://arxiv.org/abs/1705.01889License: Other

Cite this

Kesharvani, M. K., Sylvetsky, N., & Martin, J. M. L. (2017). Surprising performance for vibrational frequencies of the distinguishable clusters with singles and doubles (DCSD) and MP2.5 approximations. In Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017 (Vol. 1906). Article 030005 American Institute of Physics. https://doi.org/10.1063/1.5012284

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abstract = "We show that the DCSD (distinguishable clusters with all singles and doubles) correlation method permits the calculation of vibrational spectra at near-CCSD(T) quality but at no more than CCSD cost, and with comparatively inexpensive analytical gradients. For systems dominated by a single reference configuration, even MP2.5 is a viable alternative, at MP3 cost. MP2.5 performance for vibrational frequencies is comparable to double hybrids such as DSD-PBEP86-D3BJ, but without resorting to empirical parameters. DCSD is also quite suitable for computing zero-point vibrational energies in computational thermochemistry.",

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

note = "This research was supported by the Israel Science Foundation (grant 1358/15), the Minerva Foundation, 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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Kesharvani, MK, Sylvetsky, N & Martin, JML 2017, Surprising performance for vibrational frequencies of the distinguishable clusters with singles and doubles (DCSD) and MP2.5 approximations. in Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017. vol. 1906, 030005, American Institute of Physics, International Conference of Computational Methods in Sciences and Engineering 2017, Thessaloniki, Greece, 21/04/17. https://doi.org/10.1063/1.5012284

Surprising performance for vibrational frequencies of the distinguishable clusters with singles and doubles (DCSD) and MP2.5 approximations. / Kesharvani, Manoj Kumar; Sylvetsky, Nitai; Martin, Jan M.L.
Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017. Vol. 1906 American Institute of Physics, 2017. 030005.

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

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T1 - Surprising performance for vibrational frequencies of the distinguishable clusters with singles and doubles (DCSD) and MP2.5 approximations

AU - Kesharvani, Manoj Kumar

AU - Sylvetsky, Nitai

AU - Martin, Jan M.L.

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

PY - 2017/11/28

Y1 - 2017/11/28

N2 - We show that the DCSD (distinguishable clusters with all singles and doubles) correlation method permits the calculation of vibrational spectra at near-CCSD(T) quality but at no more than CCSD cost, and with comparatively inexpensive analytical gradients. For systems dominated by a single reference configuration, even MP2.5 is a viable alternative, at MP3 cost. MP2.5 performance for vibrational frequencies is comparable to double hybrids such as DSD-PBEP86-D3BJ, but without resorting to empirical parameters. DCSD is also quite suitable for computing zero-point vibrational energies in computational thermochemistry.

AB - We show that the DCSD (distinguishable clusters with all singles and doubles) correlation method permits the calculation of vibrational spectra at near-CCSD(T) quality but at no more than CCSD cost, and with comparatively inexpensive analytical gradients. For systems dominated by a single reference configuration, even MP2.5 is a viable alternative, at MP3 cost. MP2.5 performance for vibrational frequencies is comparable to double hybrids such as DSD-PBEP86-D3BJ, but without resorting to empirical parameters. DCSD is also quite suitable for computing zero-point vibrational energies in computational thermochemistry.

U2 - 10.1063/1.5012284

DO - 10.1063/1.5012284

M3 - منشور من مؤتمر

VL - 1906

BT - Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017

PB - American Institute of Physics

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

Y2 - 21 April 2017 through 25 April 2017

ER -

Kesharvani MK, Sylvetsky N, Martin JML. Surprising performance for vibrational frequencies of the distinguishable clusters with singles and doubles (DCSD) and MP2.5 approximations. In Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017. Vol. 1906. American Institute of Physics. 2017. 030005 doi: 10.1063/1.5012284

Surprising performance for vibrational frequencies of the distinguishable clusters with singles and doubles (DCSD) and MP2.5 approximations

Abstract

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