Palladium Basis-Sets:
Pd_HAYWSC-2111d31_kokalj_1998_unpub
246 6 HAYWSC 0 1 2 8.0 1.00 5.5239 0.5025 -0.3100 4.3474 -1.2380 -0.0048 0 1 1 0.0 1.00 1.5700 1.0000 1.0000 0 1 1 0.0 1.00 0.6140 1.0000 1.0000 0 1 1 0.0 1.00 0.1094 1.0000 1.0000 0 3 3 10.0 1.00 21.3200 -0.0071 2.4540 2.3590 0.9346 4.7211 0 3 1 0.0 1.00 0.2833 1.0000
46 9
0 0 9 2.0 1.2318
2290470.0 0.0000487
345418.0 0.000378
74853.6 0.00224
18884.9 0.0112
5404.1 0.0467
1713.72 0.156
605.447 0.3522
238.439 0.426
99.1107 0.1791
0 1 7 8.0 1.2704
6236.55 -0.000332 0.00103
1441.78 -0.0064 0.00951
437.88 -0.0552 0.0569
153.917 -0.1472 0.219
60.948 0.1631 0.4579
27.42 0.6367 0.4239
12.9701 0.3724 0.1596
0 1 6 8.0 1.3443
120.585 0.00609 -0.0148
45.9687 -0.0363 -0.0717
19.4128 -0.3303 0.0507
8.5134 0.0551 0.9055
3.918 0.9509 1.2842
1.8291 0.3805 0.3963
0 3 6 10.0 1.0
317.395 0.0109
94.6159 0.0775
35.223 0.2641
14.41 0.4564
6.1175 0.3681
2.4836 0.078
0 1 3 8.0 1.0
5.6089 -4.0915 -0.0681
2.5566 1.4512 0.5443
1.1125 9.8104 0.9438
0 1 1 0.0 1.0
0.4130 1.0 1.0
0 1 1 0.0 1.0
0.1100 1.0 1.0
0 3 3 10.0 1.0
4.0458 -0.1819
1.5547 -0.4948
0.6024 -0.4779
0 3 1 0.0 1.0
0.2030 1.0
246 8 INPUT 18. 0 2 4 4 2 0 12.798825 240.262789 0 5.800528 34.729961 0 11.874697 56.746929 0 11.474335 113.444417 0 5.515999 9.345639 0 5.248043 18.345447 0 8.502212 28.595554 0 7.983324 43.453921 0 3.107628 1.852286 0 2.476734 1.406765 0 9.679571 -10.987255 0 9.691349 -14.626190 0 0 0 3 2 1.0 8.47564000000 1.239239107600 7.16571700000 -1.656310997000 3.18211000000 -0.131786190600 0 0 1 2 1.0 1.14459396000 1.000000000000 0 0 1 0 1.0 0.76781060000 1.000000000000 0 2 4 6 1.0 4.24609700000 -0.823241049730 3.39259400000 0.870846599330 1.19758912640 0.635122257910 0.52673750585 0.272253387520 0 2 1 0 1.0 0.15561720000 1.000000000000 0 3 4 8 1.0 7.36132909850 -0.017199885828 2.62910372580 0.233137452750 1.12927446340 0.445363858670 0.44471659896 0.392936504060 0 3 1 0 1.0 0.15045324000 1.000000000000 0 4 1 0 1.0 1.04629000000 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
246 11 INPUT 18. 0 2 4 4 2 0 12.798825 240.262789 0 5.800528 34.729961 0 11.874697 56.746929 0 11.474335 113.444417 0 5.515999 9.345639 0 5.248043 18.345447 0 8.502212 28.595554 0 7.983324 43.453921 0 3.107628 1.852286 0 2.476734 1.406765 0 9.679571 -10.987255 0 9.691349 -14.626190 0 0 0 2 2 1.0 18.000000000 -0.166053885980 14.662134308 0.348999550550 0 0 1 2 1.0 2.7664341900 1.000000000000 0 0 1 0 1.0 1.2360194500 1.000000000000 0 0 1 0 1.0 0.5036400300 1.000000000000 0 2 4 6 1.0 12.552899300 0.061728998206 7.2444496380 -0.241786267530 1.8905941078 0.494532009150 0.9073716876 0.504543626260 0 2 1 0 1.0 0.8417222700 1.000000000000 0 2 1 0 1.0 0.4066588400 1.000000000000 0 3 4 8 1.0 22.357457575 0.003955947955 10.682526382 -0.014039011601 2.4858232550 0.242194767760 1.0735333903 0.425802832810 0 3 1 0 1.0 0.4357297000 1.000000000000 0 3 1 0 1.0 0.1500019900 1.000000000000 0 4 1 0 1.0 1.2462900000 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
246 11 INPUT 18. 0 2 4 4 2 0 12.798825 240.262789 0 5.800528 34.729961 0 11.874697 56.746929 0 11.474335 113.444417 0 5.515999 9.345639 0 5.248043 18.345447 0 8.502212 28.595554 0 7.983324 43.453921 0 3.107628 1.852286 0 2.476734 1.406765 0 9.679571 -10.987255 0 9.691349 -14.626190 0 0 0 2 2 1.0 18.000000000 -0.166053885980 14.662134308 0.348999550550 0 0 1 2 1.0 5.4319418700 1.000000000000 0 0 1 0 1.0 1.2147866500 1.000000000000 0 0 1 0 1.0 0.1458883100 1.000000000000 0 2 4 6 1.0 12.552899300 0.061728998206 7.2444496380 -0.241786267530 1.8905941078 0.494532009150 0.9073716876 0.504543626260 0 2 1 0 1.0 0.6800411300 1.000000000000 0 2 1 0 1.0 0.3528875400 1.000000000000 0 3 4 8 1.0 22.357457575 0.003955947955 10.682526382 -0.014039011601 2.4858232550 0.242194767760 1.0735333903 0.425802832810 0 3 1 0 1.0 0.4174517400 1.000000000000 0 3 1 0 1.0 0.2000108200 1.000000000000 0 4 1 0 1.0 0.4031589900 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
246 11 STUTSC 0 0 2 2 1.0 18.000000000 -0.166053885980 14.662134308 0.348999550550 0 0 1 2 1.0 5.4319418700 1.000000000000 0 0 1 0 1.0 1.2147866500 1.000000000000 0 0 1 0 1.0 0.1458883100 1.000000000000 0 2 4 6 1.0 12.552899300 0.061728998206 7.2444496380 -0.241786267530 1.8905941078 0.494532009150 0.9073716876 0.504543626260 0 2 1 0 1.0 0.6800411300 1.000000000000 0 2 1 0 1.0 0.3528875400 1.000000000000 0 3 4 8 1.0 22.357457575 0.003955947955 10.682526382 -0.014039011601 2.4858232550 0.242194767760 1.0735333903 0.425802832810 0 3 1 0 1.0 0.4174517400 1.000000000000 0 3 1 0 1.0 0.2000108200 1.000000000000 0 4 1 0 1.0 0.4031589900 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