Zirconium Basis-Sets:
Zr_ECP_HAYWSC_311d31G_dovesi_1998
240 5 HAYWSC 0 1 3 8.0 1.0 6.62584594738 -0.0617040763687 0.0566914796463 2.22613406333 4.21091173519 0.913254941784 1.69068878783 -2.58453877414 -1.20215188008 0 1 1 2.0 1.0 0.690186377884 1. 1. 0 1 1 0.0 1.0 0.301305752899 1.0 1.0 0 3 3 2.0 1.0 2.64298928812 -0.03700213994 1.64642438925 0.237751926966 0.615144892243 0.653019137111 0 3 1 0.0 1.0 0.187449065122 1.0 Bredow T, Lerch M, "Anion distribution in Zr2ON2", Z. Anorg. Allg. Chem. 630, 2262-2266 (2004).
40 8
0 0 9 2. 1.
3450660.8 0.000034
467601.94 0.000322
92314.514 0.0021
21992.52 0.0112
6082.9917 0.0475
1915.2715 0.157
676.43927 0.3524
263.00267 0.4238
106.89395 0.1593
0 1 7 8. 1.
7730.9357 -0.000356 0.000918
1743.6542 -0.00657 0.00895
515.55964 -0.0586 0.0557
176.18824 -0.1469 0.219
67.946738 0.2212 0.4536
29.173149 0.6893 0.397
13.001228 0.2629 0.1064
0 1 6 8. 1.
177.67018 0.00399 -0.0124
59.986876 -0.0365 -0.0757
24.185965 -0.3385 0.0838
9.9783433 0.1865 0.9961
4.3099261 0.9971 1.2441
1.7492066 0.2468 0.308
0 1 3 8. 1.
3.8653 -1.595 -0.1149
1.739 -0.364 0.514
0.7875 4.9455 1.3848
0 3 6 10. 1.
297.855 0.00597
87.4716 0.0474
31.5134 0.1925
12.3703 0.4114
4.9738 0.4381
1.957 0.1588
0 1 1 2. 1.
0.33848 1.0 1.0
0 3 2 2. 1.
2.6978 0.08308
0.9959 0.34899
0 3 1 0. 1.
0.413544 1.0
Used in
L. Valenzano, B. Civalleri, S. Chavan, S. Bordiga, M. Nilsen, S. Jakobsen, K. P. Lillerud, C. Lamberti
Disclosing the complex structure of UiO-66 MOF: a synergic combination of experiment and theory
Chem. Mater. 23 (2011) 1700-1718
Zr_SC_HAYWSC-3111(32111df)G_baranek_2013_BaZrO3
240 8 HAYWSC 0 1 3 8.0 1.0 5.45557203256 0.0334676036391 -0.114924124328 2.4917264294 -0.671218102653 -0.61104097139 1.86144536763 -0.161705949817 0.569684734567 0 1 1 2.0 1.0 0.9348635781 1. 1. 0 1 1 0.0 1.0 0.432885566235 1. 1. 0 1 1 0.0 1.0 0.203826367839 1. 1. 0 3 2 2.0 1.0 3.11175661477 -0.00863709769963 1.26253056364 0.54712569606 0 3 1 0.0 1.0 0.477342874986 1. 0 3 1 0.0 1.0 0.2266728 1. 0 4 1 0. 1. 0.463313099189 1. Developed for BaZrO3 G. Sophia, P. Baranek, C. Sarrazin, M. Rerat, R. Dovesi "First-principles study of the mechanisms of the pressure-induced dielectric anomalies in ferroelectric perovskites" Phase Transitions: A Multinational Journal, 2013 81 1069-1084
Zr_SC_HAYWSC-3111(32111df)G_baranek_2013_PbZrO3
240 8 HAYWSC 0 1 3 8.0 1.0 5.45557203256 0.0334676036391 -0.114924124328 2.4917264294 -0.671218102653 -0.61104097139 1.86144536763 -0.161705949817 0.569684734567 0 1 1 2.0 1.0 0.929281203859 1. 1. 0 1 1 0.0 1.0 0.422865951183 1. 1. 0 1 1 0.0 1.0 0.178348459513 1. 1. 0 3 2 2.0 1.0 3.11188227762 0.00091398799594 1.25946128405 0.547301835221 0 3 1 0.0 1.0 0.515486950404 1. 0 3 1 0.0 1.0 0.245977098932 1. 0 4 1 0. 1. 0.475258167381 1. Developed for PbZrO3 G. Sophia, P. Baranek, C. Sarrazin, M. Rerat, R. Dovesi "First-principles study of the mechanisms of the pressure-induced dielectric anomalies in ferroelectric perovskites" Phase Transitions: A Multinational Journal, 2013 81 1069-1084
240 8 INPUT 12. 0 2 4 4 2 0 8.636528 150.242994 0 3.717639 18.780036 0 7.626728 33.192791 0 7.453207 66.389039 0 3.358389 4.620726 0 3.229738 9.260270 0 5.938086 13.993383 0 5.825544 20.995882 0 2.205019 2.285166 0 2.206292 3.441260 0 4.800215 -5.239320 0 4.798992 -6.987424 0 0 0 3 2 1.0 5.87378900000 0.542555587140 4.28727000000 -0.952413332440 1.46413700000 -0.137039264110 0 0 1 2 1.0 0.80283721000 0.885215843900 0 0 1 0 1.0 0.31797437000 1.000000000000 0 2 4 6 1.0 2.87422400000 -0.466240869180 2.11990100000 0.458831338910 0.78845821105 0.588539124750 0.36332579847 0.358222322440 0 2 1 0 1.0 0.15000001000 1.000000000000 0 3 4 2 1.0 4.28986238780 -0.012212868080 1.36155574980 0.196924235200 0.56937550689 0.420578316590 0.22674948677 0.427570279990 0 3 1 0 1.0 0.15000001000 1.000000000000 0 4 1 0 1.0 0.39261000000 1.000000000000 J. Laun, D. V. Oliveira, T. Bredow J. Comput. Chem. 39 (2018) 1285-1290 " Consistent gaussian basis sets of double- and triple-zeta valence with polarization quality of the fifth period for solid-state calculations ", DOI: 10.1002/jcc.25195
240 11 INPUT 12. 0 2 4 4 2 0 8.636528 150.242994 0 3.717639 18.780036 0 7.626728 33.192791 0 7.453207 66.389039 0 3.358389 4.620726 0 3.229738 9.260270 0 5.938086 13.993383 0 5.825544 20.995882 0 2.205019 2.285166 0 2.206292 3.441260 0 4.800215 -5.239320 0 4.798992 -6.987424 0 0 0 2 2 1.0 11.0000000000 -0.190755952570 9.50000000000 0.338955887540 0 0 1 2 1.0 5.15504020000 1.000000000000 0 0 1 0 1.0 1.55493930000 1.000000000000 0 0 1 0 1.0 0.62126150000 1.000000000000 0 2 4 6 1.0 8.60663055430 0.040404260236 4.44009799580 -0.211877452010 1.12810269460 0.491642668910 0.54346076310 0.573033706580 0 2 1 0 1.0 0.49792620000 1.000000000000 0 2 1 0 1.0 0.16451000000 1.000000000000 0 3 3 2 1.0 4.55679577950 -0.009619056902 1.29049397970 0.205699901550 0.51646987222 0.418313818510 0 3 1 0 1.0 0.32949280000 1.000000000000 0 3 1 0 1.0 0.18034710000 1.000000000000 0 4 1 0 1.0 0.39261000000 1.000000000000 J. Laun, D. V. Oliveira, T. Bredow J. Comput. Chem. 39 (2018) 1285-1290 " Consistent gaussian basis sets of double- and triple-zeta valence with polarization quality of the fifth period for solid-state calculations ", DOI: 10.1002/jcc.25195
240 11 INPUT 12. 0 2 4 4 2 0 8.636528 150.242994 0 3.717639 18.780036 0 7.626728 33.192791 0 7.453207 66.389039 0 3.358389 4.620726 0 3.229738 9.260270 0 5.938086 13.993383 0 5.825544 20.995882 0 2.205019 2.285166 0 2.206292 3.441260 0 4.800215 -5.239320 0 4.798992 -6.987424 0 0 0 2 2 1.0 11.0000000000 -0.190755952570 9.50000000000 0.338955887540 0 0 1 2 1.0 3.91891211000 1.000000000000 0 0 1 0 1.0 1.48625300000 1.000000000000 0 0 1 0 1.0 0.581428600000 1.000000000000 0 2 4 6 1.0 8.60663055430 0.040404260236 4.44009799580 -0.211877452010 1.12810269460 0.491642668910 0.54346076310 0.573033706580 0 2 1 0 1.0 0.49792620000 1.000000000000 0 2 1 0 1.0 0.16451000000 1.000000000000 0 3 3 2 1.0 4.55679577950 -0.009619056902 1.29049397970 0.205699901550 0.51646987222 0.418313818510 0 3 1 0 1.0 0.38034710000 1.000000000000 0 3 1 0 1.0 0.16106300000 1.000000000000 0 4 1 0 1.0 0.34548200000 1.000000000000 J. Laun, T. Bredow J. Comput. Chem. (2022), 43:839-846 "BSSE-corrected consistent Gaussian basis sets of triple-zeta valence with polarization quality of the fifth period for solid-state calculation", DOI: 10.1002/jcc.26839
240 11 STUTSC 0 0 2 2 1.0 11.0000000000 -0.190755952570 9.50000000000 0.338955887540 0 0 1 2 1.0 3.91891211000 1.000000000000 0 0 1 0 1.0 1.48625300000 1.000000000000 0 0 1 0 1.0 0.581428600000 1.000000000000 0 2 4 6 1.0 8.60663055430 0.040404260236 4.44009799580 -0.211877452010 1.12810269460 0.491642668910 0.54346076310 0.573033706580 0 2 1 0 1.0 0.49792620000 1.000000000000 0 2 1 0 1.0 0.16451000000 1.000000000000 0 3 3 2 1.0 4.55679577950 -0.009619056902 1.29049397970 0.205699901550 0.51646987222 0.418313818510 0 3 1 0 1.0 0.38034710000 1.000000000000 0 3 1 0 1.0 0.16106300000 1.000000000000 0 4 1 0 1.0 0.34548200000 1.000000000000 J. Laun, T. Bredow J. Comput. Chem. (2022), 43:839-846 "BSSE-corrected consistent Gaussian basis sets of triple-zeta valence with polarization quality of the fifth period for solid-state calculation", DOI: 10.1002/jcc.26839 Desmarais, J. K., Flament, J. P., Erba, A. (2020). Spin-orbit coupling in periodic systems with broken time-reversal symmetry: Formal and computational aspects. Physical Review B, 101(23), 235142. Note: To be used with CRYSTAL23