All-electron basis sets for H to Xe specific for ZORA calculations: Applications in atoms and molecules

doi:10.1088/1674-1056/ad4bbe

中国物理B ›› 2024, Vol. 33 ›› Issue (8): 83101-083101.doi: 10.1088/1674-1056/ad4bbe

All-electron basis sets for H to Xe specific for ZORA calculations: Applications in atoms and molecules

C. S. Gomes¹, F. E. Jorge^1,2,†, and A. Canal Neto¹

1 Departamento de Física, Universidade Federal do Espírito Santo, 29075-910 Vitória, ES, Brazil;
2 Departamento de Física, Instituto de Ciências Exatas e Biológicas, Universidade Federal de Ouro Preto, Campus Universitário Morro do Cruzeiro, 35402-136 Ouro Preto, MG, Brazil

收稿日期:2024-02-17 修回日期:2024-05-12 出版日期:2024-08-15 发布日期:2024-07-23
通讯作者: F. E. Jorge E-mail:francisco.jorge@ufes.br

All-electron basis sets for H to Xe specific for ZORA calculations: Applications in atoms and molecules

C. S. Gomes¹, F. E. Jorge^1,2,†, and A. Canal Neto¹

1 Departamento de Física, Universidade Federal do Espírito Santo, 29075-910 Vitória, ES, Brazil;
2 Departamento de Física, Instituto de Ciências Exatas e Biológicas, Universidade Federal de Ouro Preto, Campus Universitário Morro do Cruzeiro, 35402-136 Ouro Preto, MG, Brazil

Received:2024-02-17 Revised:2024-05-12 Online:2024-08-15 Published:2024-07-23
Contact: F. E. Jorge E-mail:francisco.jorge@ufes.br

摘要/Abstract

摘要： A segmented basis set of quadruple zeta valence quality plus polarization functions (QZP) for H through Xe was developed to be used in conjunction with the ZORA Hamiltonian. This set was augmented with diffuse functions to describe electrons farther away from the nuclei adequately. Using the ZORA-CCSD(T)/QZP-ZORA theoretical model, atomic ionization energies and bond lengths, harmonic vibrational frequencies, and atomization energies of some molecules were calculated. The addition of core-valence corrections has been shown to improve the agreement between theoretical and experimental results for molecular properties. For atomization energies, a similar observation emerges when considering spin-orbit couplings. With the augmented QZP-ZORA set, static mean dipole polarizabilities of a set of atoms were calculated and compared with previously published recommended and experimental values. Performance evaluations of the ZORA and Douglas-Kroll-Hess Hamiltonians were made for each property studied.

关键词: QZP-ZORA and AQZP-ZORA basis sets, elements from H to Xe, CCSD(T) method, atomic and molecular properties

Abstract: A segmented basis set of quadruple zeta valence quality plus polarization functions (QZP) for H through Xe was developed to be used in conjunction with the ZORA Hamiltonian. This set was augmented with diffuse functions to describe electrons farther away from the nuclei adequately. Using the ZORA-CCSD(T)/QZP-ZORA theoretical model, atomic ionization energies and bond lengths, harmonic vibrational frequencies, and atomization energies of some molecules were calculated. The addition of core-valence corrections has been shown to improve the agreement between theoretical and experimental results for molecular properties. For atomization energies, a similar observation emerges when considering spin-orbit couplings. With the augmented QZP-ZORA set, static mean dipole polarizabilities of a set of atoms were calculated and compared with previously published recommended and experimental values. Performance evaluations of the ZORA and Douglas-Kroll-Hess Hamiltonians were made for each property studied.

Key words: QZP-ZORA and AQZP-ZORA basis sets, elements from H to Xe, CCSD(T) method, atomic and molecular properties

中图分类号: (Electronic structure and bonding characteristics)

31.15.ae

31.15.aj (Relativistic corrections, spin-orbit effects, fine structure; hyperfine structure) 31.15.ap (Polarizabilities and other atomic and molecular properties) 31.15.eg (Exchange-correlation functionals (in current density functional theory))

C. S. Gomes, F. E. Jorge, and A. Canal Neto. All-electron basis sets for H to Xe specific for ZORA calculations: Applications in atoms and molecules[J]. 中国物理B, 2024, 33(8): 83101-083101.

C. S. Gomes, F. E. Jorge, and A. Canal Neto. All-electron basis sets for H to Xe specific for ZORA calculations: Applications in atoms and molecules[J]. Chin. Phys. B, 2024, 33(8): 83101-083101.

参考文献

[1] Schäfer A, Horn H and Ahlrichs R 1992 J. Chem. Phys. 97 2571
[2] Schäfer A, Huber C and Ahlrichs R 1994 J. Chem. Phys. 100 5829
[3] Weigend F, Furche F and Ahlrichs R 2003 J. Chem. Phys. 119 12753
[4] Almlöf J and Taylor P R 1987 J. Chem. Phys. 86 4070
[5] Dunning Jr T H 1989 J. Chem. Phys. 90 1007
[6] Woon D E and Dunning Jr T H 1993 J. Chem. Phys. 98 1358
[7] Wilson A K, van Mourik T and Dunning Jr T H 1996 J. Mol. Struct. THEOCHEM 388 339
[8] Wilson A K, Woon D E, Peterson K A and Dunning Jr T H 1999 J. Chem. Phys. 110 7667
[9] Raffenet R C 1973 J. Chem. Phys. 58 4452
[10] Dunning Jr T H 1970 J. Chem. Phys. 53 2823
[11] Canal Neto A, Muniz E P, Centoducatte R and Jorge F E 2005 J. Mol. Struct. THEOCHEM 718 219
[12] Camiletti G G, Machado S F and Jorge F E 2008 J. Comp. Chem. 29 2434
[13] Barros C L, de Oliveira P J P, Jorge F E, Canal Neto A and Campos M 2010 Mol. Phys. 108 1965
[14] Barbieri P L, Fantin P A and Jorge F E 2006 Mol. Phys. 104 2945
[15] Machado S F, Camiletti G G, Canal Neto A, Jorge F E and Jorge R S 2009 Mol. Phys. 107 1713
[16] Campos C T and Jorge F E 2013 Mol. Phys. 111 167
[17] Ceolin G A, de Berrêdo R C and Jorge F E 2013 Theor. Chem. Acc. 132 1339
[18] Ferreira I B, Campos C T and Jorge F E 2020 J. Mol. Model. 26 95
[19] Camiletti G G, Canal Neto A, Jorge F E and Machado S F 2009 J. Mol. Struct. THEOCHEM 910 122
[20] De Oliveira P J P, Barros C L, Jorge F E, Canal Neto A and Campos M 2010 J. Mol. Struct. THEOCHEM 948 43
[21] Fantin P A, Barbieri P L, Canal Neto A and Jorge F E 2007 J. Mol. Struct. THEOCHEM 810 103
[22] Martins L S C, de Souza F A L, Ceolin G A, Jorge F E, de Berrêdo R C and Campos C T 2013 Comput. Theor. Chem. 1013 62
[23] Van Lenthe E, Baerends E J and Snijders J G 1993 J. Chem. Phys. 99 4597
[24] Douglas M and Kroll N M 1974 Ann. Phys. 82 89
[25] Hess B A 1985 Phys. Rev. A 32 756
[26] Hess B A 1986 Phys. Rev. A 33 3742
[27] De Jong W A, Harrison R J and Dixon D A 2001 J. Chem. Phys. 114 48
[28] Jorge F E, Canal Neto A, Camiletti G G and Machado S F 2009 J. Chem. Phys. 130 064108
[29] De Almeida C A, Pinto L P N M, dos Santos H F and Paschoal D F S 2021 J. Mol. Model. 27 322
[30] Mikherdov A S, Jin M and Ito H 2023 Chem. Sci. 14 4485
[31] Lavrenova L G, Ivanova A I, Glinskaya L A, Artem’ev A V, Lavrov A N, Novikov A S and Abramov P A 2023 Chem. Asian J. 18 e202201200
[32] Fomenko I S, Koshcheeva O S, Kuznetsova N I, Larina T V, Gongola M I, Afewerki M, Abramov P A, Novikov A S and Gushchin A L 2023 Catalysts 13 849
[33] Jorge F E and de Macedo L G M 2016 Chin. Phys. B 25 123102
[34] Jorge F E and Venancio J R C 2018 Chin. Phys. B 27 063102
[35] Roos B O, Lindh R, Malmqvist P Å, Veryazov V and Widmark P O 2005 J. Phys. Chem. A 109 6575
[36] Roos B O, Lindh R, Malmqvist P Å, Veryazov V and Widmark P O 2004 J. Phys. Chem. A 108 2851
[37] Roos B O, Veryazov V and Widmark P O 2004 Theor. Chem. Acc. 111 345
[38] Noro T, Sekiya M and Koga T 2012 Theor. Chem. Acc. 131 1124
[39] Balabanov N B and Peterson K A 2005 J. Chem. Phys. 123 064107
[40] Peterson K A, Figgen D, Dolg M and Stoll H 2007 J. Chem. Phys. 126 124101
[41] Canal Neto A, Ferreira I B, Jorge F E and de Oliveira A Z 2021 Chem. Phys. Lett. 771 138548
[42] Pantazis D A, Chen X Y, Landis C R and Neese F 2008 J. Chem. Theory Comput. 4 908
[43] Canal Neto A, de Oliveira A Z, Jorge F E and Camiletti G G 2021 J. Mol. Model. 27 232
[44] Jorge F E and Canal Neto A 2020 Theor. Chem. Acc. 139 76
[45] Neese F 2018 WIREs Comput. Mol. Sci. 8 e1327
[46] Franzk Y J, Spiske L, Pollak P and Weigend F 2020 J. Chem. Theory Comput. 16 5658
[47] Kramida A, Ralchenko Yu, Reader J and NIST ASD Team 2023 NIST Atomic Spectra Database (ver. 5.11)
[48] Centoducatte R, de Oliveira A Z, Jorge F E and Camiletti G G 2022 Comput. Theor. Chem. 1207 113511
[49] Schwerdtfeger P and Nagle J K 2019 Mol. Phys. 117 1200
[50] Lide D R (Ed.) 2003-2004 CRC Handbook of Chemistry and Physics 84th edn (CRC Press)
[51] Huber K P and Herzberg G 1979 Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules (New York: Van Nostrand Reinhold)
[52] Sontag H and Weber R 1982 J. Mol. Spectrosc. 91 72
[53] Chase Jr M W 1998 J. Phys. Chem. Ref. Data Monograph vol. 9. NISTJANAF Thermochemical Tables, 4th edn, Part I, Al-Co (New York: American Institute of Physics)
[54] Feller D, Peterson K A, de Jong W A and Dixon D A 2003 J. Chem. Phys. 118 3510
[55] Peterson K A, Shepler B C, Figgen D and Stoll H 2006 J. Phys. Chem. A 110 13877
[56] DeYonker N J, Peterson K A and Wilson A K 2007 J. Phys. Chem. A 111 11383
[57] Shim I, Mandix K and Gingerich K A 1991 J. Phys. Chem. 95 5435
[58] Kingcade J E, Nagarathna-Naik H M, Shim I and Gingerich K A 1986 J. Phys. Chem. 90 2830
[59] Zavitsas A A 2003 J. Phys. Chem. A 107 897

All-electron basis sets for H to Xe specific for ZORA calculations: Applications in atoms and molecules

All-electron basis sets for H to Xe specific for ZORA calculations: Applications in atoms and molecules

RichHTML

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献

相关文章 1

Metrics

本文评价

推荐阅读 0