Molibdenum Basis-Sets:
Mo_SC_HAYWSC-311(d31)G_cora_1997
242 5
HAYWSC
0 1 3 8. 1.
12.0795 .01275 -.01618
2.6745 -.86046 -.30674
1.597 .77399 .65206
0 1 1 1. 1.
0.6300 1.000 1.000
0 1 1 0. 1.
0.190 1. 1.
0 3 3 5. 1.
1.6630 0.09700
1.0830 0.24100
0.3570 0.53000
0 3 1 0. 1.
0.2200 1.00000
F. CorĂ , A. Patel, N.M. Harrison, C. Roetti and C.R.A. Catlow,
``An ab-initio Hartree-Fock study of alpha-MoO3'',
J. Mater. Chem. 7, 959-967 (1997).
242 8 INPUT 14. 0 2 4 4 2 0 10.097000 180.076853 0 4.375670 24.715920 0 9.126564 41.227678 0 8.863223 82.452670 0 4.044948 6.345092 0 3.866657 12.458423 0 7.535754 19.308744 0 7.278976 28.977674 0 2.763205 3.189516 0 2.772085 4.700169 0 6.306633 -7.178888 0 6.356448 -9.745978 0 0 0 3 2 1.0 7.20338000000 -0.893106172370 5.05229500000 1.607409575600 2.91353300000 0.278041860880 0 0 1 2 1.0 0.87390909000 1.000000000000 0 0 1 0 1.0 0.42606630000 1.000000000000 0 2 4 6 1.0 3.15186600000 -0.718730408720 2.45348200000 0.764428878700 0.85030192180 0.648085856400 0.36918237179 0.267921152340 0 2 1 0 1.0 0.48549962000 1.000000000000 0 3 4 4 1.0 5.00444454970 -0.021587364862 1.77368233240 0.209586800860 0.76950591696 0.437308805990 0.31530878939 0.411239270090 0 3 1 0 1.0 0.34752659000 1.000000000000 0 4 1 0 1.0 1.05545000000 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
242 11 INPUT 14. 0 2 4 4 2 0 10.097000 180.076853 0 4.375670 24.715920 0 9.126564 41.227678 0 8.863223 82.452670 0 4.044948 6.345092 0 3.866657 12.458423 0 7.535754 19.308744 0 7.278976 28.977674 0 2.763205 3.189516 0 2.772085 4.700169 0 6.306633 -7.178888 0 6.356448 -9.745978 0 0 0 2 2 1.0 14.0000000000 -0.224900434060 12.5000000000 0.331512485550 0 0 1 2 1.0 2.22516084000 1.000000000000 0 0 1 0 1.0 0.86385359000 1.000000000000 0 0 1 0 1.0 0.31636276000 1.000000000000 0 2 4 6 1.0 8.89311179150 0.069994449475 5.46891122700 -0.235471418830 1.35484730070 0.463154600070 0.65494867461 0.488201847100 0 2 1 0 1.0 1.34750494000 1.000000000000 0 2 1 0 1.0 0.33245916000 1.000000000000 0 3 3 4 1.0 5.00444454970 -0.021587364862 1.77368233240 0.209586800860 0.76950591696 0.437308805990 0 3 1 0 1.0 0.68684632000 1.000000000000 0 3 1 0 1.0 0.33189800000 1.000000000000 0 4 1 0 1.0 1.05545000000 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
242 11 INPUT 14. 0 2 4 4 2 0 10.097000 180.076853 0 4.375670 24.715920 0 9.126564 41.227678 0 8.863223 82.452670 0 4.044948 6.345092 0 3.866657 12.458423 0 7.535754 19.308744 0 7.278976 28.977674 0 2.763205 3.189516 0 2.772085 4.700169 0 6.306633 -7.178888 0 6.356448 -9.745978 0 0 0 2 2 1.0 14.0000000000 -0.224900434060 12.5000000000 0.331512485550 0 0 1 2 1.0 4.25053415000 1.000000000000 0 0 1 0 1.0 0.65151308000 1.000000000000 0 0 1 0 1.0 0.18122290000 1.000000000000 0 2 4 6 1.0 8.89311179150 0.069994449475 5.46891122700 -0.235471418830 1.35484730070 0.463154600070 0.65494867461 0.488201847100 0 2 1 0 1.0 0.46348506000 1.000000000000 0 2 1 0 1.0 0.24987406000 1.000000000000 0 3 3 4 1.0 5.00444454970 -0.021587364862 1.77368233240 0.209586800860 0.76950591696 0.437308805990 0 3 1 0 1.0 0.56023361000 1.000000000000 0 3 1 0 1.0 0.20486424000 1.000000000000 0 4 1 0 1.0 0.55911598000 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
242 11 STUTSC 0 0 2 2 1.0 14.0000000000 -0.224900434060 12.5000000000 0.331512485550 0 0 1 2 1.0 4.25053415000 1.000000000000 0 0 1 0 1.0 0.65151308000 1.000000000000 0 0 1 0 1.0 0.18122290000 1.000000000000 0 2 4 6 1.0 8.89311179150 0.069994449475 5.46891122700 -0.235471418830 1.35484730070 0.463154600070 0.65494867461 0.488201847100 0 2 1 0 1.0 0.46348506000 1.000000000000 0 2 1 0 1.0 0.24987406000 1.000000000000 0 3 3 4 1.0 5.00444454970 -0.021587364862 1.77368233240 0.209586800860 0.76950591696 0.437308805990 0 3 1 0 1.0 0.56023361000 1.000000000000 0 3 1 0 1.0 0.20486424000 1.000000000000 0 4 1 0 1.0 0.55911598000 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
242 11 STUTSC 0 0 2 2 1.0 14.0000000000 -0.224900434060 12.5000000000 0.331512485550 0 0 1 2 1.0 4.25053415000 1.000000000000 0 0 1 0 1.0 0.65151308000 1.000000000000 0 0 1 0 1.0 0.18122290000 1.000000000000 0 2 4 6 1.0 8.89311179150 0.069994449475 5.46891122700 -0.235471418830 1.35484730070 0.463154600070 0.65494867461 0.488201847100 0 2 1 0 1.0 0.46348506000 1.000000000000 0 2 1 0 1.0 0.24987406000 1.000000000000 0 3 3 4 1.0 5.00444454970 -0.021587364862 1.77368233240 0.209586800860 0.76950591696 0.437308805990 0 3 1 0 1.0 0.56023361000 1.000000000000 0 3 1 0 1.0 0.20486424000 1.000000000000 0 4 1 0 1.0 0.55911598000 1.00000000000 unpublished (MoTe) 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