Selection of an Appropriate Basis Set for Accurate Description of Binding Energy: A First Principles Study

Salih Akbudak

doi:10.19113/sdufbed.76392

Selection of an Appropriate Basis Set for Accurate Description of Binding Energy: A First Principles Study

Abstract

Binding energies of Ar₂and H₂dimers have been investigated using correlation consistent cc-pVXZ and aug-cc-pVXZ basis sets together with Coupled Cluster with Singles and Doubles with Perturbative Triples (CCSD(T)) method. Two point extrapolations to complete basis set limit has been applied to reduce basis set incompleteness (BSIE) error. Discrepancy of our theoretical binding energy values from current experimental binding energy values in literature both for Ar₂and H₂dimers observed to be less than 1kcal/mol.

Keywords

Binding energy,Correlation-Consistent basis sets; Electronic structure methods; Coupled Cluster Singles and Doubles with Perturbative Triples (CCSD(T))

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Details

Primary Language

Turkish

Subjects

-

Journal Section

-

Authors

Salih Akbudak This is me

Publication Date

November 1, 2017

Submission Date

June 6, 2017

Acceptance Date

-

Published in Issue

Year 2017 Volume: 21 Number: 3

DOI

https://doi.org/10.19113/sdufbed.76392

IZ

https://izlik.org/JA28ZB77YS

Cite

RIS / Bibtex

APA

Akbudak, S. (2017). Selection of an Appropriate Basis Set for Accurate Description of Binding Energy: A First Principles Study. Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 21(3), 847-853. https://doi.org/10.19113/sdufbed.76392

AMA

1.Akbudak S. Selection of an Appropriate Basis Set for Accurate Description of Binding Energy: A First Principles Study. J. Nat. Appl. Sci. 2017;21(3):847-853. doi:10.19113/sdufbed.76392

Chicago

Akbudak, Salih. 2017. “Selection of an Appropriate Basis Set for Accurate Description of Binding Energy: A First Principles Study”. Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi 21 (3): 847-53. https://doi.org/10.19113/sdufbed.76392.

EndNote

Akbudak S (December 1, 2017) Selection of an Appropriate Basis Set for Accurate Description of Binding Energy: A First Principles Study. Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi 21 3 847–853.

IEEE

[1]S. Akbudak, “Selection of an Appropriate Basis Set for Accurate Description of Binding Energy: A First Principles Study”, J. Nat. Appl. Sci., vol. 21, no. 3, pp. 847–853, Dec. 2017, doi: 10.19113/sdufbed.76392.

ISNAD

Akbudak, Salih. “Selection of an Appropriate Basis Set for Accurate Description of Binding Energy: A First Principles Study”. Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi 21/3 (December 1, 2017): 847-853. https://doi.org/10.19113/sdufbed.76392.

JAMA

1.Akbudak S. Selection of an Appropriate Basis Set for Accurate Description of Binding Energy: A First Principles Study. J. Nat. Appl. Sci. 2017;21:847–853.

MLA

Akbudak, Salih. “Selection of an Appropriate Basis Set for Accurate Description of Binding Energy: A First Principles Study”. Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi, vol. 21, no. 3, Dec. 2017, pp. 847-53, doi:10.19113/sdufbed.76392.

Vancouver

1.Salih Akbudak. Selection of an Appropriate Basis Set for Accurate Description of Binding Energy: A First Principles Study. J. Nat. Appl. Sci. 2017 Dec. 1;21(3):847-53. doi:10.19113/sdufbed.76392