Yttrium Basis-Sets:
239 3 HAYWSC 0 1 3 8.0 1.0 3.87710632535 0.240698694374 -0.110990397203 2.67832616053 -0.81743893727 -0.0447243390536 0.861411547924 0.843241417526 0.905500379629 0 1 1 2.0 1.0 0.338 1.0 1.0 0 3 2 1.0 1.0 0.996242225138 0.903211811619 0.331873211212 1.80273382161 Steve Gennard & Furio Cora' - 2000 (Unpublished data)
39 15 0 0 6 2. 1. 147197.00 0.0016 22066.570 0.0125 5005.389 0.063 1406.386 0.2191 455.537 0.4655 156.283 0.3793 0 0 3 2. 1. 298.951 0.1108 35.782 -0.6294 15.071 -0.445 0 0 3 2. 1. 27.842 0.2423 4.732 -0.7531 2.084 -0.3833 0 0 2 2. 1. 3.629 0.2725 0.996 -0.766 0 0 1 2. 1. 1.143 1. 0 0 1 0. 1. 0.58 1. 0 0 1 0. 1. 0.31 1. 0 2 5 6. 1. 2045.561 -0.0078 483.065 -0.0602 153.453 -0.2425 55.792 -0.5036 20.935 -0.36 0 2 2 6. 1. 11.448 -0.3352 4.760 -0.5433 0 2 1 6. 1. 2.040 1. 0 2 1 0. 1. 1.182 1. 0 2 1 0. 1. 0.2 1. 0 3 4 10. 1. 163.473 0.0175 47.645 0.1139 17.066 0.3404 6.399 0.2938 0 3 2 1. 1. 1.523 0.0888 0.563 0.3771 0 3 1 0. 1. 0.14 1 Antonio Buljan, Pere Alemany, and Eliseo Ruiz Electronic Structure and Bonding in CuMO2 (M = Al, Ga, Y) Delafossite-Type Oxides: An Ab Initio Study J. Phys. Chem. B, 1999, 103 (38), pp 8060–8066
239 8 INPUT 11. 0 2 4 4 2 0 7.858275 135.134974 0 3.382128 15.411632 0 6.849791 29.251437 0 6.710092 58.508363 0 3.042159 3.780243 0 2.937330 7.676547 0 5.416315 11.849911 0 5.333416 17.778103 0 1.976212 2.062383 0 1.961111 3.075654 0 5.028590 -6.928078 0 5.005582 -9.155099 0 0 0 3 2 1.0 5.13295800000 -1.386484545700 4.24019200000 1.945958116600 1.29828000000 0.441826031540 0 0 1 2 1.0 0.68926375000 1.000000000000 0 0 1 0 1.0 0.16497082000 1.000000000000 0 2 4 6 1.0 2.72792000000 -0.372498849120 1.97905000000 0.325720659960 0.79980886805 0.500946555020 0.38409397354 0.443859294930 0 2 1 0 1.0 0.15022693000 1.000000000000 0 3 4 1 1.0 3.90308330600 -0.009820979262 1.13632343020 0.191836296640 0.45617043877 0.405977885390 0.17470950748 0.438614855180 0 3 1 0 1.0 0.59408459000 1.000000000000 0 4 1 0 1.0 0.26515000000 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
239 11 INPUT 11. 0 2 4 4 2 0 7.858275 135.134974 0 3.382128 15.411632 0 6.849791 29.251437 0 6.710092 58.508363 0 3.042159 3.780243 0 2.937330 7.676547 0 5.416315 11.849911 0 5.333416 17.778103 0 1.976212 2.062383 0 1.961111 3.075654 0 5.028590 -6.928078 0 5.005582 -9.155099 0 0 0 2 2 1.0 10.0000000000 -0.174876867960 8.50000000000 0.341523450840 0 0 1 0 1.0 3.36539055000 1.000000000000 0 0 1 0 1.0 0.68860679000 1.000000000000 0 0 1 0 1.0 0.31191503000 1.000000000000 0 2 4 6 1.0 8.05540936160 0.036410978939 4.01634587510 -0.208725725470 1.02329154040 0.489569293350 0.49843561636 0.606119438330 0 2 1 0 1.0 0.53307662000 1.000000000000 0 2 1 0 1.0 0.18700948000 1.000000000000 0 3 3 3 1.0 3.90308330600 -0.009820979262 1.13632343020 0.191836296640 0.45617043877 0.405977885390 0 3 1 0 1.0 0.33346286000 1.000000000000 0 3 1 0 1.0 0.18197880000 1.000000000000 0 4 1 0 1.0 0.26515000000 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
239 11 INPUT 11. 0 2 4 4 2 0 7.858275 135.134974 0 3.382128 15.411632 0 6.849791 29.251437 0 6.710092 58.508363 0 3.042159 3.780243 0 2.937330 7.676547 0 5.416315 11.849911 0 5.333416 17.778103 0 1.976212 2.062383 0 1.961111 3.075654 0 5.028590 -6.928078 0 5.005582 -9.155099 0 0 0 2 2 1.0 10.0000000000 -0.174876867960 8.50000000000 0.341523450840 0 0 1 0 1.0 3.36996640000 1.000000000000 0 0 1 0 1.0 0.67918260000 1.000000000000 0 0 1 0 1.0 0.30191780000 1.000000000000 0 2 4 6 1.0 8.05540936160 0.036410978939 4.01634587510 -0.208725725470 1.02329154040 0.489569293350 0.49843561636 0.606119438330 0 2 1 0 1.0 0.35648910000 1.000000000000 0 2 1 0 1.0 0.19193110000 1.000000000000 0 3 3 3 1.0 3.90308330600 -0.009820979262 1.13632343020 0.191836296640 0.45617043877 0.405977885390 0 3 1 0 1.0 0.32917530000 1.000000000000 0 3 1 0 1.0 0.13006830000 1.000000000000 0 4 1 0 1.0 0.65147450000 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
239 11 STUTSC 0 0 2 2 1.0 10.0000000000 -0.174876867960 8.50000000000 0.341523450840 0 0 1 0 1.0 3.36996640000 1.000000000000 0 0 1 0 1.0 0.67918260000 1.000000000000 0 0 1 0 1.0 0.30191780000 1.000000000000 0 2 4 6 1.0 8.05540936160 0.036410978939 4.01634587510 -0.208725725470 1.02329154040 0.489569293350 0.49843561636 0.606119438330 0 2 1 0 1.0 0.35648910000 1.000000000000 0 2 1 0 1.0 0.19193110000 1.000000000000 0 3 3 3 1.0 3.90308330600 -0.009820979262 1.13632343020 0.191836296640 0.45617043877 0.405977885390 0 3 1 0 1.0 0.32917530000 1.000000000000 0 3 1 0 1.0 0.13006830000 1.000000000000 0 4 1 0 1.0 0.65147450000 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