BSSE-corrected consistent Gaussian basis sets of triple-zeta valence with polarization quality of the fifth period for solid-state calculations.
5th period
CRYSTAL
basis sets
pob-TZVP-rev2
solid-state calculations
Journal
Journal of computational chemistry
ISSN: 1096-987X
Titre abrégé: J Comput Chem
Pays: United States
ID NLM: 9878362
Informations de publication
Date de publication:
05 05 2022
05 05 2022
Historique:
revised:
03
03
2022
received:
13
01
2022
accepted:
04
03
2022
pubmed:
19
3
2022
medline:
19
3
2022
entrez:
18
3
2022
Statut:
ppublish
Résumé
Revised versions of our published pob-TZVP basis sets [Laun, J.; Vilela Oliveira, D. and Bredow, T., J. Comput. Chem., 2018, 39 (19), 1285-1290] have been derived for periodic quantum-chemical solid-state calculations. They complete our pob-TZVP-rev2 series [Vilela Oliveira, D.; Laun, J.; Peintinger, M. F. and Bredow, T., J. Comput. Chem., 2019, 40 (27), 2364-2376 and Laun, J. and Bredow, J. Comput. Chem. 2021; 42 (15), 1064-1072] for the elements of the fifth period and are based on the fully relativistic effective core potentials (ECPs) of the Stuttgart/Cologne group and the def2-TZVP valence basis of the Ahlrichs group. The pob-TZVP-rev2 basis sets are developed to minimize the basis set superposition error (BSSE) in crystalline systems. For the applied PW1PW hybrid functional, the overall performance, transferability, and SCF stability of the resulting pob-TZVP-rev2 basis sets are significantly improved compared to the original pob-TZVP basis sets. After augmentation with single diffuse s- and p-functions, reference plane-wave band structures of metals can be accurately reproduced.
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Pagination
839-846Informations de copyright
© 2022 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC.
Références
D. Feller, J. Comput. Chem. 1996, 17, 1571.
K. L. Schuchardt, B. T. Didier, T. Elsethagen, L. Sun, V. Gurumoorthi, J. Chase, J. Li, T. L. Windus, J. Chem. Inf. Model. 2007, 47, 1045.
B. P. Pritchard, D. Altarawy, B. Didier, T. D. Gibson, T. L. Windus, J. Chem. Inf. Model. 2019, 59, 4814.
L. E. Daga, B. Civalleri, L. Maschio, J. Chem. Theory Comput. 2020, 16, 2192.
J. Lee, X. Feng, L. A. Cunha, J. F. Gonthier, E. Epifanovsky, M. Head-Gordon, J. Chem. Phys. 2021, 155, 164102.
K. C. Bauerfeind, J. Laun, M. Frisch, R. Kraehnert, and T. Bredow, J. Electron. Mater. 2021, 51, 609. https://doi.org/10.1007/s11664-021-09318-4.
M. F. Peintinger, D. Vilela Oliveira, T. Bredow, J. Comput. Chem. 2013, 34, 451.
J. Laun, D. Vilela Oliveira, T. Bredow, J. Comput. Chem. 2018, 39, 1285.
D. Vilela Oliveira, J. Laun, M. F. Peintinger, T. Bredow, J. Comput. Chem. 2019, 40, 2364.
J. Laun, T. Bredow, J. Comput. Chem. 2021, 42, 1064.
ECP database, http://www.tc.uni-koeln.de/PP/clickpse.en.html (accessed december 20, 2021).
F. Weigend, R. Ahlrichs, Phys. Chem. Chem. Phys. 2005, 7, 3297.
J. VandeVondele, J. Hutter, J. Chem. Phys. 2007, 127, 114105.
T. D. Kühne et al., J. Chem. Phys. 2020, 152, 194103.
A. Irmler, A. M. Burow, F. Pauly, J. Chem. Theory Comput. 2018, 14, 4567.
R. Łazarski, A. M. Burow, M. Sierka, J. Chem, Theory Comput. 2015, 11, 3029.
A. M. Burow, M. Sierka, F. Mohamed, J. Chem. Phys. 2009, 131, 214101.
A. M. Burow, M. Sierka, J. Chem, Theory Comput. 2011, 7, 3097.
S. G. Balasubramani, G. P. Chen, S. Coriani, M. Diedenhofen, M. S. Frank, Y. J. Franzke, F. Furche, R. Grotjahn, M. E. Harding, C. Hättig, et al., J. Chem. Phys. 2020, 152, 184107.
R. Dovesi, A. Erba, R. Orlando, C. M. Zicovich-Wilson, B. Civalleri, L. Maschio, M. Rérat, S. Casassa, J. Baima, S. Salustro, et al., Wiley Interdiscip. Rev. Comput. Mol. Sci. 2018, 8, 1360.
R. Dovesi, V. Saunders, C. Roetti, R. Orlando, C. Zicovich-Wilson, F. Pascale, B. Civalleri, K. Doll, N. Harrison, I. Bush, I. D'Arco, M. Llunell, M. Causa, Y. Noel, A. Erba, M. Rerat, S. Casassa, CRYSTAL17 User's Manual, University of Torino, Torino 2014.
T. Bredow, A. R. Gerson, Phys. Rev. B 2000, 61, 5194.
J. P. Perdew, Y. Wang, Phys. Rev. B 1992, 45, 13244.
T. Bredow, Phys. Rev. B 2007, 75, 144102.
V. V. Maslyuk, M. M. Islam, T. Bredow, Phys. Rev. B 2005, 72, 125101.
R. Brun, F. Rademakers, Nucl. Instrum. Methods Phys. Res. Sect. A 1997, 389, 81.
G. Kresse, J. Furthmüller, Phys. Rev. B 1996, 54, 11169.
G. Kresse, J. Furthmüller, Comput. Mater. Sci. 1996, 6, 15.
G. Kresse, J. Hafner, Phys. Rev. B 1993, 47, 558.
J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 1996, 77, 3865.
F. Weigend, F. Furche, R. Ahlrichs, J. Chem. Phys. 2003, 119, 12753.
W. Setyawan, S. Curtarolo, Comput. Mater. Sci. 2010, 49, 299.
C. Pisani, L. Maschio, S. Casassa, M. Halo, M. Schütz, D. Usvyat, J. Comput. Chem. 2008, 29, 2113.
C. Pisani, M. Schütz, S. Casassa, D. Usvyat, L. Maschio, M. Lorenz, A. Erba, Phys. Chem. Chem. Phys. 2012, 14, 7615.
F. F. Wang, D. Cox, Acta Crystallogr. A 1970, 26, 377.
A. Helms, W. Klemm, Z. Anorg, Allg. Chem. 1939, 242, 33.
R. Wyckoff, Cryst. Struct. 1963, 1, 85.
O. J. Rutt, G. R. Williams, S. J. Clarke, Chem. Commun. 2006, 27, 2869.
G. Brauer, O. Müller, Z. Anorg, Allg. Chem. 1958, 295, 218.
B. O'Connor, T. Valentine, Acta Crystallogr. B 1969, 25, 2140.
H. Holleck, E. Smailos, J. Nucl. Mater. 1980, 91, 237.
H. Schoenburg, Acta Chem. Scand. 1954, 8, 627.
K. Becker, F. Ebert, Z. Physik. 1925, 31, 268.
T. Wada, T. Sakuma, R. Sakai, H. Uehara, H. Takahashi, O. Kamishima, N. Igawa, S. A. Danilkin, et al., Solid State Ionics 2012, 225, 18.
H. Swanson, R. Fuyat, G. Ugrinic, Nat. Bureau Stand. Circ. 1959, 539, 20.
S. Ghatak, G. Chakraborty, M. Sinha, S. Pradhan, A. Meikap, Phys. B Condens. Matter 2011, 406, 3261.
C. Hoffman, R. Ropp, R. Mooney, J. Am. Chem. Soc. 1959, 81, 3830.
F. Hund, K. Lieck, Z. Anorg, Allg Chem 1952, 271, 17.
G. B. González, J. B. Cohen, J.-H. Hwang, T. O. Mason, J. P. Hodges, J. D. Jorgensen, J. Appl. Phys. 2001, 89, 2550.
S. Massidda, A. Continenza, A. Freeman, T. De Pascale, F. Meloni, M. Serra, Phys. Rev. B 1990, 41, 12079.
Y. Agrawal, A. Shashimohan, A. Biswas, J. Therm. Anal. Calorim. 1975, 7, 635.
M. Ahtee, Ann. Acad. Sci. Fenn. 1969, 313, 1.
G. A. Seisenbaeva, M. Sundberg, M. Nygren, L. Dubrovinsky, V. G. Kessler, Mater. Chem. Phys. 2004, 87, 142.
S. Hull, S. T. Norberg, I. Ahmed, S. G. Eriksson, C. E. Mohn, J. Solid State Chem. 2011, 184, 2925.
A. Cheetham, C. Rao, Acta Crystallogr. B 1976, 32, 1579.
C. E. Boman, Acta Chem. Scand. 1970, 24, 116.
J. Coey, Acta Crystallogr. B 1876, 1970, 26.
R. Shannon, Solid State Commun. 1968, 6, 139.
O. Glemser, G. Peuschel, Z. Anorg, Allg. Chem. 1955, 281, 44.
I. Shaplygin, G. Aparnikov, V. Lazarev, Z. Neorg, Khim 1978, 23, 884.
T. Yamanaka, R. Kurashima, J. Mimaki, Z. Kristallogr, Cryst. Mater. 2000, 215, 424.
M. Dušek, J. Loub, Powder Diffract. 1988, 3, 175.
O. Lindqvist, Acta Chem. Scand. 1968, 22, 977.
A. A. Bolzan, B. J. Kennedy, C. J. Howard, Aust. J. Chem. 1995, 48, 1473.
D. Templeton, G. F. Carter, J. Phys. Chem. 1954, 58, 940.
J. D. McCullough, K. Trueblood, Acta Crystallogr. 1959, 12, 507.
T. Ercit, Mineral. Petrol. 1991, 43, 217.
E. Parthe, E. Hohnke, F. Hulliger, Acta Crystallogr. 1967, 23, 832.
K. Schubert, E. Dörre, E. Günzel, Naturwissenschaften 1954, 41, 448.
T. Chattopadhyay, J. Pannetier, H. Von Schnering, J. Phys. Chem. Solids 1986, 47, 879.
M. Jansen, Am. Ethnol. 1978, 90, 141.
A. Chichagov, D. Varlamov, R. Dilanyan, T. Dokina, N. Drozhzhina, O. Samokhvalova, T. Ushakovskaya, Crystallogr. Rep. 2001, 46, 876.