Iridium Basis-Sets:
277 7
INPUT
17. 5 6 5 5 5 0
823.5880147 -0.1578014 -1
364.6613336 -1517.5270446 0
55.7082801 -316.5306529 0
12.0464544 -91.8880941 0
3.5120610 -9.2241773 0
188.0490770 3.1578014 -2
340.4194712 26.8322577 -1
128.2373673 800.4250007 0
33.8644961 369.4050683 0
4.7560005 242.4171899 0
3.9649974 -118.2173282 0
289.7291139 2.1578014 -2
87.4633789 61.9678610 -1
30.4363766 269.0581986 0
4.0553412 231.1654793 0
3.5525341 -133.6952667 0
136.4017106 3.1578014 -2
95.0776925 45.9349803 -1
49.2258410 359.0344668 0
15.0874145 176.4740119 0
4.0405764 54.5155286 0
127.3507908 3.9546197 -2
66.2364374 52.9773655 -1
34.4299229 274.8643383 0
10.1995721 137.2047338 0
2.5409702 14.8633305 0
0 0 3 2. 1.
2.3500000 -1.6784642
1.5820000 2.0952553
0.5018000 0.4162934
0 0 4 2. 1.
2.3500000 1.6464467
1.5820000 -2.2748150
0.5018000 -1.0494357
0.2500000 1.2167791
0 0 1 0. 1.
0.1200000 1.0000000
0 2 3 6. 1.
2.7920000 -0.3889212
1.5410000 0.9077516
0.5285000 0.4691443
0 2 2 0. 1.
0.5100000 -0.1170669
0.1750000 1.0489002
0 3 2 7. 1.
1.2715516 0.5087022
0.4965968 0.5862102
0 3 1 0. 1.
0.1500000 1.0000000
Recently used in:
F. Pielnhofer, M. Schöneich, T. Lorenz, W. Yan, T. Nilges, R. Weihrich, P. Schmidt
A Rational Approach to IrPTe – DFT and CalPhaD Studies on Phase Stability, Formation, and Structure of IrPTe
Z. Anorg. Allg. Chem. 2015, 641, 1099-1105
277 11 INPUT 17. 0 2 4 4 2 2 13.831474 426.958149 0 7.047914 65.338813 0 11.106433 88.075442 0 10.456552 176.124770 0 6.379614 12.682260 0 5.064726 24.635949 0 7.548754 46.433258 0 7.265308 69.638074 0 3.800969 6.150248 0 3.718280 9.463560 0 3.098706 9.483610 0 3.049461 12.642742 0 4.969790 -10.410697 0 4.935614 -12.863196 0 0 0 3 2 1.0 30.0000000000 0.307979032280 27.0000000000 -0.467263617810 13.9619739110 0.471610031460 0 0 1 2 1.0 5.47856190000 1.000000000000 0 0 1 0 1.0 1.03410270000 1.000000000000 0 0 1 0 1.0 0.15511300000 1.000000000000 0 2 4 6 1.0 15.9026641430 -0.162907200990 14.4158306980 0.234832129870 5.75976089910 -0.303053371760 1.50089131080 0.555129820690 0 2 1 0 1.0 0.79499330000 1.000000000000 0 2 1 0 1.0 0.34430910000 1.000000000000 0 3 4 7 1.0 8.63216925040 0.075000099949 6.58981923020 -0.173269651730 1.58083796630 0.550651969130 0.71827834905 0.852736414360 0 3 1 0 1.0 0.39656820000 1.000000000000 0 3 1 0 1.0 0.20217030000 1.000000000000 0 4 1 0 1.0 0.61008000000 1.000000000000 J. Laun, T. Bredow "BSSE-corrected consistent Gaussian basis sets of triple-zeta valence with polarization quality of the sixth period for solid-state calculations", J. Comput. Chem. (2021) https://doi.org/10.1002/jcc.26521
277 11 STUTSC 0 0 3 2 1.0 30.0000000000 0.307979032280 27.0000000000 -0.467263617810 13.9619739110 0.471610031460 0 0 1 2 1.0 5.47856190000 1.000000000000 0 0 1 0 1.0 1.03410270000 1.000000000000 0 0 1 0 1.0 0.15511300000 1.000000000000 0 2 4 6 1.0 15.9026641430 -0.162907200990 14.4158306980 0.234832129870 5.75976089910 -0.303053371760 1.50089131080 0.555129820690 0 2 1 0 1.0 0.79499330000 1.000000000000 0 2 1 0 1.0 0.34430910000 1.000000000000 0 3 4 7 1.0 8.63216925040 0.075000099949 6.58981923020 -0.173269651730 1.58083796630 0.550651969130 0.71827834905 0.852736414360 0 3 1 0 1.0 0.39656820000 1.000000000000 0 3 1 0 1.0 0.20217030000 1.000000000000 0 4 1 0 1.0 0.61008000000 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