A Simple 'Range Extender' for Basis Set Extrapolation Methods for MP2 and Coupled Cluster Correlation Energies

Jan M. L. Martin

doi:https://doi.org/10.1063/1.5079050

A Simple 'Range Extender' for Basis Set Extrapolation Methods for MP2 and Coupled Cluster Correlation Energies

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 discuss the interrelations between various basis set extrapolation formulas and show that for the nZaPa and aug-cc-pVnZ basis set formulas, for n=4-6 their behavior closely resembles the Petersson (L+a)(-3) formula with a shift a specific to the basis set family and level of theory. This is functionally equivalent to the Pansini-Varandas extrapolation for large L. This naturally leads to a simple way to extend these extrapolations to n=7 and higher. The formula is validated by comparison with newly optimized extrapolation factors for the AV{6,7}Z basis set pairs and literature values for {6,7}ZaPa. For L >= 5, the CCSD extrapolations of both the Schwenke and Varandas type are functionally equivalent to E(L)=E-infinity+A.(L-0.30)(-3), i.e., E-infinity=E(L)+[E(L)-E(L-1)]/([(L-0.30)/(L-1.30)](3)-1)

Original language	English
Title of host publication	INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2018 (ICCMSE-2018)
Editors	TE Simos, Z Kalogiratou, T Monovasilis
Publisher	American Institute of Physics
Number of pages	4
DOIs	https://doi.org/10.1063/1.5079050
State	Published - 2018
Event	International Conference of Computational Methods in Sciences and Engineering (ICCMSE) - Thessaloniki, Greece Duration: 14 Mar 2018 → 18 Mar 2018

Publication series

Name	AIP Conference Proceedings
Volume	2040
ISSN (Print)	0094-243X

Conference

Conference	International Conference of Computational Methods in Sciences and Engineering (ICCMSE)
Country/Territory	Greece
City	Thessaloniki
Period	14/03/18 → 18/03/18

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https://doi.org/10.1063/1.5079050

http://arxiv.org/abs/1804.08844License: Other

Cite this

Martin, J. M. L. (2018). A Simple 'Range Extender' for Basis Set Extrapolation Methods for MP2 and Coupled Cluster Correlation Energies. In TE. Simos, Z. Kalogiratou, & T. Monovasilis (Eds.), INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2018 (ICCMSE-2018) (AIP Conference Proceedings; Vol. 2040). American Institute of Physics. https://doi.org/10.1063/1.5079050

@inproceedings{a75da62cc75b4ee784e81f33e3c506e8,

title = "A Simple 'Range Extender' for Basis Set Extrapolation Methods for MP2 and Coupled Cluster Correlation Energies",

abstract = "We discuss the interrelations between various basis set extrapolation formulas and show that for the nZaPa and aug-cc-pVnZ basis set formulas, for n=4-6 their behavior closely resembles the Petersson (L+a)(-3) formula with a shift a specific to the basis set family and level of theory. This is functionally equivalent to the Pansini-Varandas extrapolation for large L. This naturally leads to a simple way to extend these extrapolations to n=7 and higher. The formula is validated by comparison with newly optimized extrapolation factors for the AV{6,7}Z basis set pairs and literature values for {6,7}ZaPa. For L >= 5, the CCSD extrapolations of both the Schwenke and Varandas type are functionally equivalent to E(L)=E-infinity+A.(L-0.30)(-3), i.e., E-infinity=E(L)+[E(L)-E(L-1)]/([(L-0.30)/(L-1.30)](3)-1)",

author = "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). The author thanks Mr. Nitai Sylvetsky and Profs. Amir Karton and John F. Stanton for helpful discussions, and Dr. David Feller for providing updated machinereadable versions of the AV7Z and (for 2nd-row elements) AV(7+d)Z basis sets. This paper is dedicated to Prof. Viktorya Aviyente (Boğazi{\c c}i/Bosphorus University, Istanbul, Turkey) on the occasion of her retirement.; International Conference of Computational Methods in Sciences and Engineering (ICCMSE) ; Conference date: 14-03-2018 Through 18-03-2018",

year = "2018",

doi = "https://doi.org/10.1063/1.5079050",

language = "الإنجليزيّة",

series = "AIP Conference Proceedings",

publisher = "American Institute of Physics",

editor = "TE Simos and Z Kalogiratou and T Monovasilis",

booktitle = "INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2018 (ICCMSE-2018)",

address = "الولايات المتّحدة",

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Martin, JML 2018, A Simple 'Range Extender' for Basis Set Extrapolation Methods for MP2 and Coupled Cluster Correlation Energies. in TE Simos, Z Kalogiratou & T Monovasilis (eds), INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2018 (ICCMSE-2018). AIP Conference Proceedings, vol. 2040, American Institute of Physics, International Conference of Computational Methods in Sciences and Engineering (ICCMSE), Thessaloniki, Greece, 14/03/18. https://doi.org/10.1063/1.5079050

A Simple 'Range Extender' for Basis Set Extrapolation Methods for MP2 and Coupled Cluster Correlation Energies. / Martin, Jan M. L.
INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2018 (ICCMSE-2018). ed. / TE Simos; Z Kalogiratou; T Monovasilis. American Institute of Physics, 2018. (AIP Conference Proceedings; Vol. 2040).

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

TY - GEN

T1 - A Simple 'Range Extender' for Basis Set Extrapolation Methods for MP2 and Coupled Cluster Correlation Energies

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). The author thanks Mr. Nitai Sylvetsky and Profs. Amir Karton and John F. Stanton for helpful discussions, and Dr. David Feller for providing updated machinereadable versions of the AV7Z and (for 2nd-row elements) AV(7+d)Z basis sets. This paper is dedicated to Prof. Viktorya Aviyente (Boğaziçi/Bosphorus University, Istanbul, Turkey) on the occasion of her retirement.

PY - 2018

Y1 - 2018

N2 - We discuss the interrelations between various basis set extrapolation formulas and show that for the nZaPa and aug-cc-pVnZ basis set formulas, for n=4-6 their behavior closely resembles the Petersson (L+a)(-3) formula with a shift a specific to the basis set family and level of theory. This is functionally equivalent to the Pansini-Varandas extrapolation for large L. This naturally leads to a simple way to extend these extrapolations to n=7 and higher. The formula is validated by comparison with newly optimized extrapolation factors for the AV{6,7}Z basis set pairs and literature values for {6,7}ZaPa. For L >= 5, the CCSD extrapolations of both the Schwenke and Varandas type are functionally equivalent to E(L)=E-infinity+A.(L-0.30)(-3), i.e., E-infinity=E(L)+[E(L)-E(L-1)]/([(L-0.30)/(L-1.30)](3)-1)

AB - We discuss the interrelations between various basis set extrapolation formulas and show that for the nZaPa and aug-cc-pVnZ basis set formulas, for n=4-6 their behavior closely resembles the Petersson (L+a)(-3) formula with a shift a specific to the basis set family and level of theory. This is functionally equivalent to the Pansini-Varandas extrapolation for large L. This naturally leads to a simple way to extend these extrapolations to n=7 and higher. The formula is validated by comparison with newly optimized extrapolation factors for the AV{6,7}Z basis set pairs and literature values for {6,7}ZaPa. For L >= 5, the CCSD extrapolations of both the Schwenke and Varandas type are functionally equivalent to E(L)=E-infinity+A.(L-0.30)(-3), i.e., E-infinity=E(L)+[E(L)-E(L-1)]/([(L-0.30)/(L-1.30)](3)-1)

U2 - https://doi.org/10.1063/1.5079050

DO - https://doi.org/10.1063/1.5079050

M3 - منشور من مؤتمر

T3 - AIP Conference Proceedings

BT - INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2018 (ICCMSE-2018)

A2 - Simos, TE

A2 - Kalogiratou, Z

A2 - Monovasilis, T

PB - American Institute of Physics

T2 - International Conference of Computational Methods in Sciences and Engineering (ICCMSE)

Y2 - 14 March 2018 through 18 March 2018

ER -

Martin JML. A Simple 'Range Extender' for Basis Set Extrapolation Methods for MP2 and Coupled Cluster Correlation Energies. In Simos TE, Kalogiratou Z, Monovasilis T, editors, INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2018 (ICCMSE-2018). American Institute of Physics. 2018. (AIP Conference Proceedings). doi: https://doi.org/10.1063/1.5079050

A Simple 'Range Extender' for Basis Set Extrapolation Methods for MP2 and Coupled Cluster Correlation Energies

Abstract

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