! cc-pVTZ-DK ! Original basis sets: ! Elements References ! -------- ---------- ! H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). ! He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994). ! B - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). ! Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). ! Ga - Kr: A.K. Wilson, D.E. Woon, K.A. Peterson, T.H. Dunning, Jr., ! J. Chem. Phys., 110, 7667 (1999). ! Original exponents recontracted: W.A. de Jong, R.J. Harrison and D.A. Dixon, ! J. Chem. Phys. 114, 48 (2001). ! Sc - Zn: (20s,16p,8d,2f,1g) -> [7s,6p,4d,2f,1g] N.B. Balabanov and K.A. ! Peterson, J. Chem. Phys., ! 123, 064107 (2005) ! Y Zr Nb Mo Tc Ru Rh Pd : K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd, Journal of Chemical Physics 126, 124101 (2007). ! **** H 0 S 3 1.00 33.8700000 0.0060773 5.0950000 0.0453176 1.1590000 0.2028364 S 1 1.00 0.3258000 1.0000000 S 1 1.00 0.1027000 1.0000000 P 1 1.00 1.4070000 1.0000000 P 1 1.00 0.3880000 1.0000000 D 1 1.00 1.0570000 1.0000000 **** He 0 S 4 1.00 234.0000000 0.0026127 35.1600000 0.0195588 7.9890000 0.0910316 2.2120000 0.2720643 S 1 1.00 0.6669000 1.0000000 S 1 1.00 0.2089000 1.0000000 P 1 1.00 3.0440000 1.0000000 P 1 1.00 0.7580000 1.0000000 D 1 1.00 1.9650000 1.0000000 **** Li 0 S 9 1.00 5988.0000000 0.0001590 898.9000000 0.0010523 205.9000000 0.0053137 59.2400000 0.0209831 19.8700000 0.0664049 7.4060000 0.1658220 2.9300000 0.3150359 1.1890000 0.3934631 0.4798000 0.1908184 S 9 1.00 5988.0000000 -0.0000248 898.9000000 -0.0001652 205.9000000 -0.0008272 59.2400000 -0.0033354 19.8700000 -0.0105312 7.4060000 -0.0281109 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0.0000060 7478510.0000000 0.0000160 1959210.0000000 0.0000350 609102.0000000 0.0000750 214666.0000000 0.0001510 82772.4000000 0.0003030 34005.0000000 0.0006090 14607.5000000 0.0012660 6480.7700000 0.0026640 2948.3800000 0.0057520 1370.9700000 0.0117020 651.1640000 0.0217740 316.1400000 0.0286790 157.0170000 0.0126960 79.7486000 -0.0711980 41.3024000 -0.1893120 21.6692000 -0.1263150 11.3839000 0.2556980 5.8823900 0.8089060 2.9146900 0.1081360 1.4182000 -3.2497450 0.6431560 3.3999180 0.1621260 -0.8439920 0.0757470 -1.3578290 S 1 1.00 0.0328330 1.0000000 P 20 1.00 1789180.0000000 0.0000160 299329.0000000 0.0000550 66902.0000000 0.0002010 18783.6000000 0.0007020 6293.7500000 0.0024310 2413.2000000 0.0081640 1023.6400000 0.0255500 467.7130000 0.0713070 225.4890000 0.1658860 112.9220000 0.2965360 58.0528000 0.3536860 30.3656000 0.2181360 16.0450000 0.0479290 8.5088900 -0.0047840 4.4978300 -0.0047910 2.3502500 -0.0006970 1.1661100 0.0000100 0.5548970 0.0000700 0.2085100 -0.0000020 0.0843150 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