BSSE-corrected consistent Gaussian basis sets of triple-zeta valence quality of the lanthanides La-Lu for solid-state calculations.
CRYSTAL
basis sets
lanthanides
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 Jun 2023
05 Jun 2023
Historique:
revised:
15
02
2023
received:
17
12
2022
accepted:
17
02
2023
medline:
12
3
2023
pubmed:
12
3
2023
entrez:
11
3
2023
Statut:
ppublish
Résumé
Consistent basis sets of triple-zeta valence quality for the elements La-Lu were derived for periodic quantum-chemical solid-state calculations. They are an extension of the pob-TZVP-rev2 [D. Vilela Oliveira, et al., J. Comput. Chem. 2019, 40(27), 2364-2376], [J. Laun and T. Bredow, J. Comput. Chem. 2021, 42(15), 1064-1072], [J. Laun and T. Bredow, J. Comput. Chem. 2022, 43(12), 839-846] basis sets and are based on the fully relativistic effective core potentials of the Stuttgart/Cologne group and on the def2-TZVP valence basis of the Ahlrichs group. The basis sets are constructed to minimize the basis set superposition error in crystalline systems. The contraction scheme, orbital exponents, and contraction coefficients were optimized in order to ensure robust and stable self-consistent-field convergence for a set of compounds and metals. For the applied PW1PW hybrid functional, the average deviations of the calculated lattice constants from experimental references are smaller with pob-TZV-rev2 than with standard basis sets available from the CRYSTAL basis set database. 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
Langues
eng
Sous-ensembles de citation
IM
Pagination
1418-1425Informations de copyright
© 2023 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.
J. VandeVondele, J. Hutter, J. Chem. Phys. 2007, 127, 114105.
T. D. Kühne, M. Iannuzzi, M. Del Ben, V. V. Rybkin, P. Seewald, F. Stein, T. Laino, R. Z. Khaliullin, O. Schütt, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M. H. Bani-Hashemian, V. Weber, U. Borštnik, M. Taillefumier, A. S. Jakobovits, A. Lazzaro, H. Pabst, T. Müller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G. K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Glöß, M. Lass, I. Bethune, C. J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, J. Hutter, 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, A. Hellweg, B. Helmich-Paris, C. Holzer, U. Huniar, M. Kaupp, A. Marefat Khah, S. Karbalaei Khani, T. Müller, F. Mack, B. D. Nguyen, S. M. Parker, E. Perlt, D. Rappoport, K. Reiter, S. Roy, M. Rückert, G. Schmitz, M. Sierka, E. Tapavicza, D. P. Tew, C. van Wüllen, V. K. Voora, F. Weigend, A. Wodyński, J. M. Yu, J. Chem. Phys. 2020, 152, 184107.
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, T. Bredow, J. Electron. Mater. 2022, 51, 609.
M. F. Peintinger, D. V. 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. 2022, 43, 839.
J. Laun, T. Bredow, J. Comput. Chem. 2021, 42, 1064.
CRYSTAL Basis Sets Library. http://www.crystal.unito.it/basis-sets.php (accessed: December 01, 2022).
ECP Database. http://www.tc.uni-koeln.de/PP/clickpse.en.html (accessed: December 01, 2022).
J. K. Desmarais, A. Erba, R. Dovesi, Theor. Chem. Acc. 2018, 137, 1.
K. E. El-Kelany, C. Ravoux, J. Desmarais, P. Cortona, Y. Pan, J. Tse, A. Erba, Phys. Rev. B 2018, 97, 245118.
F. Weigend, R. Ahlrichs, Phys. Chem. Chem. Phys. 2005, 7, 3297.
M. Dolg, H. Stoll, A. Savin, H. Preuss, Theor. Chim. Acta 1989, 75, 173.
M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta 1993, 85, 441.
M. Dolg, H. Stoll, H. Preuss, J. Chem. Phys. 1989, 90, 1730.
X. Cao, M. Dolg, J. Chem. Phys. 2001, 115, 7348.
G. A. Petersson, S. Zhong, J. A. Montgomery, M. J. Frisch, J. Chem. Phys. 2003, 118, 1101.
R. Dovesi, A. Erba, R. Orlando, C. M. Zicovich-Wilson, B. Civalleri, L. Maschio, M. Rérat, S. Casassa, J. Baima, S. Salustro, B. Kirtman, Wiley Interdiscip. Rev. Comput. Mol. Sci. 2018, 8, e1360.
R. Dovesi, V. Saunders, C. Roetti, R. Orlando, C. Zicovich-Wilson, F. Pascale, B. Civalleri, K. Doll, N. Harrison, I. Bush, P. D'Arco, M. Llunell, M. Causa, Y. Noel, A. Erba, M. Rerat, S. Casassa, CRYSTAL17 User's Manual, University of Torino, Torino 2017.
T. Bredow, A. R. Gerson, Phys. Rev. B 2000, 61, 5194.
J. P. Perdew, Y. Wang, Phys. Rev. B 1992, 45, 13244.
P. Virtanen, R. Gommers, T. E. Oliphant, M. Haberland, T. Reddy, D. Cournapeau, E. Burovski, P. Peterson, W. Weckesser, J. Bright, S. J. van der Walt, M. Brett, J. Wilson, K. J. Millman, N. Mayorov, A. R. J. Nelson, E. Jones, R. Kern, E. Larson, C. J. Carey, İ. Polat, Y. Feng, E. W. Moore, J. VanderPlas, D. Laxalde, J. Perktold, R. Cimrman, I. Henriksen, E. A. Quintero, C. R. Harris, A. M. Archibald, A. H. Ribeiro, F. Pedregosa, P. van Mulbregt, Nat. Methods 2020, 17, 261.
M. J. D. Powell, Comput. J. 1964, 7, 155.
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.
H. Bommer, Z. Anorg, Allg. Chem. 1939, 241, 273.
E. Kümmerle, G. Heger, J. Solid State Chem. 1999, 147, 485.
J. Rossat-Mignod, P. Burlet, S. Quezel, J. Effantin, D. DelacÃ'te, H. Bartholin, O. Vogt, D. Ravot, J. Magn. Magn. Mater. 1983, 31, 398.
S. Kern, C.-K. Loong, J. Faber, G. H. Lander, Solid State Commun. 1984, 49, 295.
P. Ettmayer, J. Waldhart, A. Vendl, G. Banik, Monatsh. Chem. 1980, 111, 945.
H. A. Eick, N. C. Baenziger, L. Eyring, J. Am. Chem. Soc. 1956, 78, 5147.
D. Taylor, Trans. Br. Ceram. Soc. 1984, 83, 5.
P. Ettmayer, J. Waldhart, Monatsh. Chem. 1980, 111, 945.
H. P. Klesnar, P. Rogl, High Temp. - High Press. 1990, 22, 453.
I. Smirnov, A. Golubkov, V. Sergeeva, V. Buttaev, T. Zhukova, L. Finkelstein, N. Efremova, J. Magn. Magn. Mater. 1985, 47, 485.
A. Doenni, P. Fischer, A. Furrer, W. Bacsa, P. Wachter, Z. Phys. B 1990, 80, 269.
F. Hulliger, G. Hull, Solid State Commun. 1970, 8, 1379.
M. Guzik, J. Pejchal, A. Yoshikawa, A. Ito, T. Goto, M. Siczek, T. Lis, G. Boulon, Cryst. Growth Des. 2014, 14, 3327.
P. Aldebert, J. Traverse, Mater. Res. Bull. 1979, 14, 303.
B. Morosin, J. Chem. Phys. 1968, 49, 3007.
M. Gasgnier, G. Schiffmacher, P. Caro, L. Eyring, J. Less Common Met. 1986, 116, 31.
O. Greis, R. Ziel, B. Breidenstein, A. Haase, T. Petzel, J. Alloys Compd. 1995, 216, 255.
H. Gunsilius, H. Borrmann, B. Hettich, R. Müller, A. Simon, W. Urland, Z. Naturforsch. B 1987, 42, 1369.
S. Kobayashi, A. Martín-Cid, K. Toyoki, H. Okazaki, S. Hirosawa, T. Nakamura, AIP Adv. 2019, 9, 125154.
T. D. Chikalla, C. E. McNeilly, F. P. Roberts, J. Am. Ceram. Soc. 1972, 55, 428.
J. Gouteron, D. Michel, A. Lejus, J. Zarembowitch, J. Solid State Chem. 1981, 38, 288.
G. Chen, J. Peterson, K. Brister, J. Solid State Chem. 1994, 111, 437.
H. Gunsilius, H. Borrmann, A. Simon, W. Urland, Z. Naturforsch. B 1988, 43, 1023.
B. V. Bukvetskii, L. S. Garashina, Russ. J. Coord. Chem. 1977, 3, 1024.
D. Hake, W. Urland, Z. Anorg, Allg. Chem. 1990, 586, 99.
M. Piotrowski, H. Ptasiewicz-Bak, A. Murasik, Phys. Status Solidi A 1979, 55, K163.
K. Kraemer, H. Romstedt, H. Guedel, P. Fischer, A. Murasik, M. Fernandez Diaz, Eur. J. Solid State Inor. Chem. 1996, 33, 273.
K. W. Krämer, L. Keller, Z. Anorg, Allg. Chem. 2014, 640, 3166.
W. Setyawan, S. Curtarolo, Comput. Mater. Sci. 2010, 49, 299.
A. Morozkin, Intermetallics 2012, 25, 136.
A. Chichagov, D. Varlamov, R. Dilanyan, T. Dokina, N. Drozhzhina, O. Samokhvalova, T. Ushakovskaya, Crystallogr. Rep. 2001, 46, 876.
A. Morozkin, J. Alloys Compd. 2002, 345, 155.
F. Spedding, J. Hanak, A. Daane, J. Less Common Met. 1961, 3, 110.
M. A. Rodriguez, C. S. Snow, R. R. Wixom, A. Llobet, J. F. Brown, Adv. X-Ray Anal. 2011, 54, 44.
I. Bigun, Y. Kalychak, J. Alloys Compd. 2010, 502, 300.