Supplementary material for "Douglas-Kroll-Hess adapted basis sets for lanthanides" by Michael Dolg, Theoretical Chemistry, University of Cologne, 2010 Reference: Michael Dolg, Journal of Chemical Theory and Computation 7 (2011) 3131-3142 P A R T I (23s16p12d6f)/[18s12p9d3f] segmented contracted basis sets for DKH2 for La - Lu in MOLPRO input format. The even-tempered set of exponents is generated from the MOLPRO input line type,atom,nprim,,ratio,center,0.0; (type=s,p,d,f;atom=La-Lu) according to the formula log(exponent) = log(center) + ((nprim+1)/2 - i)log(ratio) with i=1,2,...,nprim The following line c,1.ncontr,coeff1,coeff2,...,coeffncontr; lists the contraction coefficients for the ncontr highest exponents. One diffuse function for each symmetry type s, p, d and f is added for each atom by lines such as type,atom,exponent; sets of 1, 2 and 3 g functions were adapted from X.Cao, M.Dolg, J. Chem. Phys. 115 (2001) 139. La: (23s16p12d6f)/[18s12p9d3f]; contraction from 4f1 6s2 2F s,La,EVEN,22, 2.50444925, 794.76780759,0.0; c,1.6,0.000848,-0.000051, 0.001749, 0.001765, 0.004833, 0.008619; p,La,EVEN,15, 2.42410490, 46.95892721,0.0; c,1.5,0.001837, 0.001810, 0.009884, 0.029442, 0.100948; d,La,EVEN,11, 2.31945556, 15.28230485,0.0; c,1.4,0.002818, 0.009917, 0.049752, 0.173961; f,La,EVEN,5, 3.04041403, 3.43859310,0.0; c,1.4,0.041107, 0.183282, 0.412710, 0.449444; s,La, 0.02163401; p,La, 0.03070742; d,La, 0.07982833; f,La, 0.11748931; (1g), (2g) and (3g) sets: g, La, 0.6098000; g, La, 1.5902000,0.6098000; g, La, 1.5902000,0.6098000,0.1973000; Ce: (23s16p12d6f)/[18s12p9d3f]; contraction from 4f2 6s2 3H s,Ce,EVEN,22, 2.50750331, 834.74901517,0.0; c,1.6,0.000864,-0.000050, 0.001780, 0.001795, 0.004904, 0.008718; p,Ce,EVEN,15, 2.42296493, 49.64344602,0.0; c,1.5,0.001865, 0.001794, 0.009851, 0.028999, 0.099302; d,Ce,EVEN,11, 2.31532747, 16.20117621,0.0; c,1.4,0.002803, 0.009753, 0.048960, 0.171602; f,Ce,EVEN,5, 2.96017670, 4.25141698,0.0; c,1.4,0.036501, 0.167136, 0.402314, 0.457565; s,Ce, 0.02228874; p,Ce, 0.03244559; d,Ce, 0.08610790; f,Ce, 0.15821401; (1g), (2g) and (3g) sets: g, Ce, 0.6364000; g, Ce, 1.6176000,0.6364000; g, Ce, 1.6176000,0.6364000,0.2164000; Pr: (23s16p12d6f)/[18s12p9d3f]; contraction from 4f3 6s2 4I s,Pr,EVEN,22, 2.51067395, 877.10399719,0.0; c,1.6,0.000879,-0.000048, 0.001810, 0.001824, 0.004972, 0.008811; p,Pr,EVEN,15, 2.42393160, 51.97065998,0.0; c,1.5,0.001899, 0.001797, 0.009885, 0.028840, 0.098591; d,Pr,EVEN,11, 2.31409442, 16.96980433,0.0; c,1.4,0.002816, 0.009725, 0.048858, 0.171406; f,Pr,EVEN,5, 2.92790758, 4.78340862,0.0; c,1.4,0.035356, 0.163694, 0.402429, 0.460423; s,Pr, 0.02294123; p,Pr, 0.03328572; d,Pr, 0.08944245; f,Pr, 0.18414672; (1g), (2g) and (3g) sets: g, Pr, 0.6936000; g, Pr, 1.7285000,0.6936000; g, Pr, 1.7285000,0.6936000,0.2418000; Nd: (23s16p12d6f)/[18s12p9d3f]; contraction from 4f4 6s2 5I s,Nd,EVEN,22, 2.51400324, 921.69229149,0.0; c,1.6,0.000894,-0.000047, 0.001838, 0.001853, 0.005038, 0.008900; p,Nd,EVEN,15, 2.42572416, 54.19716867,0.0; c,1.5,0.001935, 0.001805, 0.009942, 0.028780, 0.098207; d,Nd,EVEN,11, 2.31238926, 17.79881766,0.0; c,1.4,0.002823, 0.009670, 0.048612, 0.170746; f,Nd,EVEN,5, 2.91281020, 5.19022873,0.0; c,1.4,0.035260, 0.164284, 0.405227, 0.460137; s,Nd, 0.02360199; p,Nd, 0.03380177; d,Nd, 0.09388319; f,Nd, 0.20298963; (1g), (2g) and (3g) sets: g, Nd, 0.7258000; g, Nd, 1.7914000,0.7258000; g, Nd, 1.7914000,0.7258000,0.2562000; Pm: (23s16p12d6f)/[18s12p9d3f]; contraction from 4f5 6s2 6H s,Pm,EVEN,22, 2.51753171, 968.96385205,0.0; c,1.6,0.000908,-0.000045, 0.001865, 0.001880, 0.005100, 0.008984; p,Pm,EVEN,15, 2.42675633, 56.74728522,0.0; c,1.5,0.001967, 0.001805, 0.009962, 0.028577, 0.097356; d,Pm,EVEN,11, 2.31099161, 18.63094828,0.0; c,1.4,0.002833, 0.009631, 0.048440, 0.170295; f,Pm,EVEN,5, 2.90375223, 5.55708169,0.0; c,1.4,0.035430, 0.165895, 0.408327, 0.458747; s,Pm, 0.02427886; p,Pm, 0.03479500; d,Pm, 0.09764918; f,Pm, 0.21941820; (1g), (2g) and (3g) sets: g, Pm, 0.7585000; g, Pm, 1.8604000,0.7585000; g, Pm, 1.8604000,0.7585000,0.2692000; Sm: (23s16p12d6f)/[18s12p9d3f]; contraction from 4f6 6s2 7H s,Sm,EVEN,22, 2.52129509, 1018.88555289,0.0; c,1.6,0.000922,-0.000043, 0.001891, 0.001907, 0.005158, 0.009062; p,Sm,EVEN,15, 2.42773496, 59.40610055,0.0; c,1.5,0.001999, 0.001804, 0.009983, 0.028371, 0.096486; d,Sm,EVEN,11, 2.31028777, 19.43222062,0.0; c,1.4,0.002852, 0.009627, 0.048440, 0.170378; f,Sm,EVEN,5, 2.89604211, 5.92054359,0.0; c,1.4,0.035655, 0.167632, 0.411435, 0.457595; s,Sm, 0.02502264; p,Sm, 0.04082463; d,Sm, 0.10143470; f,Sm, 0.23615713; (1g), (2g) and (3g) sets: g, Sm, 0.7748000; g, Sm, 1.8883000,0.7748000; g, Sm, 1.8883000,0.7748000,0.2776000; Eu: (23s16p12d6f)/[18s12p9d3f]; contraction from 4f7 6s2 8S s,Eu,EVEN,22, 2.52493146, 1070.87627495,0.0; c,1.6,0.000936,-0.000040, 0.001918, 0.001934, 0.005219, 0.009144; p,Eu,EVEN,15, 2.42948457, 62.02988744,0.0; c,1.5,0.002031, 0.001807, 0.010012, 0.028216, 0.095796; d,Eu,EVEN,11, 2.31055202, 20.15239443,0.0; c,1.4,0.002887, 0.009692, 0.048770, 0.171457; f,Eu,EVEN,5, 2.88965214, 6.29026883,0.0; c,1.4,0.035828, 0.169244, 0.414291, 0.457496; s,Eu, 0.02573685; p,Eu, 0.04582463; d,Eu, 0.10341243; f,Eu, 0.26695380; (1g), (2g) and (3g) sets: g, Eu, 0.7897000; g, Eu, 1.9121000,0.7897000; g, Eu, 1.9121000,0.7897000,0.2859000; Gd: (23s16p12d6f)/[18s12p9d3f]; contraction from 4f8 6s2 7F s,Gd,EVEN,22, 2.52856357, 1126.25020835,0.0; c,1.6,0.000949,-0.000038, 0.001944, 0.001961, 0.005278, 0.009221; p,Gd,EVEN,15, 2.43180117, 64.60434813,0.0; c,1.5,0.002064, 0.001814, 0.010055, 0.028122, 0.095304; d,Gd,EVEN,11, 2.31161526, 18.70904978,0.0; c,1.4,0.003590, 0.011971, 0.059018, 0.198516; f,Gd,EVEN,5, 2.88722326, 6.61760400,0.0; c,1.4,0.036176, 0.171331, 0.415690, 0.452724; s,Gd, 0.02639259; p,Gd, 0.03719946; d,Gd, 0.09573637; f,Gd, 0.26572123; (1g), (2g) and (3g) sets: g, Gd, 0.7926000; g, Gd, 1.9241000,0.7926000; g, Gd, 1.9241000,0.7926000,0.2855000; Tb: (23s16p12d6f)/[18s12p9d3f]; contraction from 4f9 6s2 6H s,Tb,EVEN,22, 2.53262416, 1183.20479339,0.0; c,1.6,0.000963,-0.000035, 0.001969, 0.001988, 0.005336, 0.009300; p,Tb,EVEN,15, 2.43206745, 67.85537114,0.0; c,1.5,0.002093, 0.001804, 0.010042, 0.027785, 0.093995; d,Tb,EVEN,11, 2.31033639, 21.74737404,0.0; c,1.4,0.002937, 0.009742, 0.049033, 0.172407; f,Tb,EVEN,5, 2.89041767, 6.87297255,0.0; c,1.4,0.037086, 0.175789, 0.420204, 0.449108; s,Tb, 0.02709237; p,Tb, 0.03895077; d,Tb, 0.10904893; f,Tb, 0.27515380; (1g), (2g) and (3g) sets: g, Tb, 0.7960000; g, Tb, 1.9343000,0.7960000; g, Tb, 1.9343000,0.7960000,0.2866000; Dy: (23s16p12d6f)/[18s12p9d3f]; contraction from 4f10 6s2 5I s,Dy,EVEN,22, 2.53655966, 1243.67778605,0.0; c,1.6,0.000976,-0.000032, 0.001994, 0.002015, 0.005394, 0.009377; p,Dy,EVEN,15, 2.43446402, 70.58814757,0.0; c,1.5,0.002127, 0.001813, 0.010091, 0.027709, 0.093552; d,Dy,EVEN,11, 2.30998771, 22.60842901,0.0; c,1.4,0.002957, 0.009743, 0.049039, 0.172490; f,Dy,EVEN,5, 2.89115304, 7.16652290,0.0; c,1.4,0.037738, 0.179113, 0.423513, 0.446242; s,Dy, 0.02781421; p,Dy, 0.03950810; d,Dy, 0.11245235; f,Dy, 0.28661352; (1g), (2g) and (3g) sets: g, Dy, 0.7980000; g, Dy, 1.9426000,0.7980000; g, Dy, 1.9426000,0.7980000,0.2866000; Ho: (23s16p12d6f)/[18s12p9d3f]; contraction from 4f11 6s2 4I s,Ho,EVEN,22, 2.54070089, 1307.24677792,0.0; c,1.6,0.000989,-0.000029, 0.002019, 0.002042, 0.005450, 0.009451; p,Ho,EVEN,15, 2.43763149, 73.17258660,0.0; c,1.5,0.002164, 0.001828, 0.010161, 0.027722, 0.093396; d,Ho,EVEN,11, 2.31246261, 23.10359647,0.0; c,1.4,0.003036, 0.009981, 0.050195, 0.176050, 0.412397; f,Ho,EVEN,5, 2.89099462, 7.47640714,0.0; c,1.4,0.038281, 0.181893, 0.426058, 0.443527; s,Ho, 0.02857516; p,Ho, 0.03962965; d,Ho, 0.11035929; f,Ho, 0.29870134; (1g), (2g) and (3g) sets: g, Dy, 0.8343000; g, Dy, 2.0375000,0.8343000; g, Dy, 2.0375000,0.8343000,0.2979000; Er: (23s16p12d6f)/[18s12p9d3f]; contraction from 4f12 6s2 3H s,Er,EVEN,22, 2.54498502, 1373.31187686,0.0; c,1.6,0.001002,-0.000026, 0.002043, 0.002069, 0.005507, 0.009527; p,Er,EVEN,15, 2.43806069, 77.96247719,0.0; c,1.5,0.002159, 0.001781, 0.009964, 0.026823, 0.090359; d,Er,EVEN,11, 2.31542140, 25.06605718,0.0; c,1.4,0.002779, 0.009118, 0.046305, 0.165774; f,Er,EVEN, 5, 2.89171615, 7.77757391,0.0; c,1.4,0.038885, 0.184868, 0.428684, 0.440773; s,Er, 0.02932956; p,Er, 0.04077079; d,Er, 0.11464988; f,Er, 0.31008185; (1g), (2g) and (3g) sets: g, Er, 0.8406000; g, Er, 2.0551000,0.8406000; g, Er, 2.0551000,0.8406000,0.2996000; Tm: (23s16p12d6f)/[18s12p9d3f]; contraction from 4f13 6s2 2F s,Tm,EVEN,22, 2.54931548, 1443.90011150,0.0; c,1.6,0.001014,-0.000022, 0.002067, 0.002096, 0.005560, 0.009598; p,Tm,EVEN,15, 2.44122760, 79.65733828,0.0; c,1.5,0.002226, 0.001830, 0.010201, 0.027349, 0.091765; d,Tm,EVEN,11, 2.31242146, 24.80206332,0.0; c,1.4,0.003090, 0.010040, 0.050457, 0.176931; f,Tm,EVEN,5, 2.89192671, 8.09043553,0.0; c,1.4,0.039431, 0.187543, 0.431051, 0.438366; s,Tm, 0.03007431; p,Tm, 0.04147960; d,Tm, 0.11594720; f,Tm, 0.32213665; (1g), (2g) and (3g) sets: g, Tm, 0.8490000; g, Tm, 2.0773000,0.8490000; g, Tm, 2.0773000,0.8490000,0.3023000; Yb: (23s16p12d6f)/[18s12p9d3f]; contraction from 4f14 6s2 1S s,Yb,EVEN,22, 2.55380149, 1517.13064224,0.0; c,1.6,0.001027,-0.000019, 0.002091, 0.002123, 0.005615, 0.009672; p,Yb,EVEN,15, 2.44384789, 82.79073460,0.0; c,1.5,0.002260, 0.001838, 0.010245, 0.027258, 0.091260; d,Yb,EVEN,11, 2.31282546, 25.61789904,0.0; c,1.4,0.003126, 0.010104, 0.050743, 0.177832; f,Yb,EVEN,5, 2.89162767, 8.41706281,0.0; c,1.4,0.039908, 0.189900, 0.433173, 0.436324; s,Yb, 0.03082818; p,Yb, 0.04215992; d,Yb, 0.11825382; f,Yb, 0.33491608; (1g), (2g) and (3g) sets: g, Yb, 0.8609000; g, Yb, 2.1088000,0.8609000; g, Yb, 2.1088000,0.8609000,0.3060000; Lu: (23s16p12d6f)/[18s12p9d3f]; contraction from 4f14 5d1 6s2 2D s,Lu,EVEN,22, 2.55471975, 1603.04325085,0.0; c,1.6,0.001047,-0.000020, 0.002127, 0.002148, 0.005681, 0.009741; p,Lu,EVEN,15, 2.46402941, 80.36894606,0.0; c,1.5,0.002326, 0.001979, 0.010698, 0.028961, 0.096732; d,Lu,EVEN,11, 2.33309530, 22.43206199,0.0; c,1.4,0.003964, 0.013180, 0.064860, 0.217922; f,Lu,EVEN,5, 2.87500995, 9.06356510,0.0; c,1.4,0.039526, 0.189667, 0.439312, 0.443750; s,Lu, 0.03324324; p,Lu, 0.04002442; d,Lu, 0.09713124; f,Lu, 0.37166883; (1g), (2g) and (3g) sets: g, Lu, 1.1574000; g, Lu, 2.7623000,1.1574000; g, Lu, 2.7623000,1.1574000,0.4244000; Ln (23s16p12d6f)/[18s12p9d3f] basis sets in explizit form, i.e., as generated from the above inputs for the MOLPRO output. The first 6 s, 5 p, 4d and 4 f functions are contracted, the following functions with contractions coefficients equal to 1.0 are uncontracted. Atom, Exponents Contraction Type coefficients La: s 12210086.518796 0.000848 4875357.933005 -0.000051 1946678.669174 0.001749 777288.127988 0.001765 310362.898345 0.004833 123924.610708 0.008619 s 49481.781557 1.000000 s 19757.550111 1.000000 s 7888.980027 1.000000 s 3149.985981 1.000000 s 1257.755964 1.000000 s 502.208605 1.000000 s 200.526565 1.000000 s 80.068129 1.000000 s 31.970354 1.000000 s 12.765423 1.000000 s 5.097098 1.000000 s 2.035217 1.000000 s 0.812641 1.000000 s 0.324479 1.000000 s 0.129561 1.000000 s 0.051732 1.000000 s 0.021634 1.000000 p 23098.194434 0.001837 9528.545747 0.001810 3930.748107 0.009884 1621.525581 0.029442 668.917249 0.100948 p 275.944019 1.000000 p 113.833366 1.000000 p 46.958927 1.000000 p 19.371656 1.000000 p 7.991262 1.000000 p 3.296582 1.000000 p 1.359917 1.000000 p 0.560998 1.000000 p 0.231425 1.000000 p 0.095468 1.000000 p 0.030707 1.000000 d 1025.933329 0.002818 442.316441 0.009917 190.698390 0.049752 82.216876 0.173961 d 35.446627 1.000000 d 15.282305 1.000000 d 6.588747 1.000000 d 2.840644 1.000000 d 1.224703 1.000000 d 0.528013 1.000000 d 0.227645 1.000000 d 0.079828 1.000000 f 31.786759 0.041107 10.454747 0.183282 3.438593 0.412710 1.130962 0.449444 f 0.371976 1.000000 f 0.117489 1.000000 Ce: s 12989481.706249 0.000864 5180245.088589 -0.000050 2065897.607365 0.001780 823886.293241 0.001795 328568.377140 0.004904 131034.075142 0.008718 s 52256.790497 1.000000 s 20840.168102 1.000000 s 8311.122868 1.000000 s 3314.501255 1.000000 s 1321.833252 1.000000 s 527.151149 1.000000 s 210.229493 1.000000 s 83.840166 1.000000 s 33.435715 1.000000 s 13.334265 1.000000 s 5.317746 1.000000 s 2.120733 1.000000 s 0.845755 1.000000 s 0.337290 1.000000 s 0.134512 1.000000 s 0.053644 1.000000 s 0.022289 1.000000 p 24338.388433 0.001865 10044.878542 0.001794 4145.697041 0.009851 1711.001670 0.028999 706.160312 0.099302 p 291.444710 1.000000 p 120.284329 1.000000 p 49.643446 1.000000 p 20.488718 1.000000 p 8.456052 1.000000 p 3.489961 1.000000 p 1.440368 1.000000 p 0.594465 1.000000 p 0.245346 1.000000 p 0.101259 1.000000 p 0.032446 1.000000 d 1077.974948 0.002803 465.582066 0.009753 201.086918 0.048960 86.850314 0.171602 d 37.511028 1.000000 d 16.201176 1.000000 d 6.997358 1.000000 d 3.022190 1.000000 d 1.305297 1.000000 d 0.563763 1.000000 d 0.243492 1.000000 d 0.086108 1.000000 f 37.253662 0.036501 12.584945 0.167136 4.251417 0.402314 1.436204 0.457565 f 0.485175 1.000000 f 0.158214 1.000000 Pr: s 13830867.263757 0.000879 5508826.529927 -0.000048 2194162.459816 0.001810 873933.654275 0.001824 348087.275241 0.004972 138642.962875 0.008811 s 55221.412910 1.000000 s 21994.657215 1.000000 s 8760.459404 1.000000 s 3489.285976 1.000000 s 1389.780611 1.000000 s 553.548823 1.000000 s 220.478180 1.000000 s 87.816333 1.000000 s 34.977195 1.000000 s 13.931397 1.000000 s 5.548867 1.000000 s 2.210111 1.000000 s 0.880286 1.000000 s 0.350617 1.000000 s 0.139651 1.000000 s 0.055623 1.000000 s 0.022941 1.000000 p 25550.579544 0.001899 10540.965572 0.001797 4348.705868 0.009885 1794.071197 0.028840 740.149267 0.098591 p 305.350723 1.000000 p 125.973325 1.000000 p 51.970660 1.000000 p 21.440646 1.000000 p 8.845401 1.000000 p 3.649196 1.000000 p 1.505486 1.000000 p 0.621093 1.000000 p 0.256234 1.000000 p 0.105710 1.000000 p 0.033286 1.000000 d 1126.113618 0.002816 486.632528 0.009725 210.290697 0.048858 90.873862 0.171406 d 39.269730 1.000000 d 16.969804 1.000000 d 7.333238 1.000000 d 3.168945 1.000000 d 1.369410 1.000000 d 0.591769 1.000000 d 0.255724 1.000000 d 0.089442 1.000000 f 41.006453 0.035356 14.005378 0.163694 4.783409 0.402429 1.633729 0.460423 f 0.557985 1.000000 f 0.184147 1.000000 Nd: s 14737614.846117 0.000894 5862209.965218 -0.000047 2331822.756608 0.001838 927533.711773 0.001853 368946.903892 0.005038 146756.733652 0.008900 s 58375.713808 1.000000 s 23220.222186 1.000000 s 9236.353325 1.000000 s 3673.962379 1.000000 s 1461.399222 1.000000 s 581.303635 1.000000 s 231.226287 1.000000 s 91.975334 1.000000 s 36.585209 1.000000 s 14.552570 1.000000 s 5.788604 1.000000 s 2.302545 1.000000 s 0.915888 1.000000 s 0.364314 1.000000 s 0.144914 1.000000 s 0.057643 1.000000 s 0.023602 1.000000 p 26783.448595 0.001935 11041.423850 0.001805 4551.805202 0.009942 1876.472716 0.028780 773.572176 0.098207 p 318.903603 1.000000 p 131.467381 1.000000 p 54.197169 1.000000 p 22.342676 1.000000 p 9.210724 1.000000 p 3.797103 1.000000 p 1.565348 1.000000 p 0.645312 1.000000 p 0.266028 1.000000 p 0.109670 1.000000 p 0.033802 1.000000 d 1176.781608 0.002823 508.902903 0.009670 220.076659 0.048612 95.172843 0.170746 d 41.157795 1.000000 d 17.798818 1.000000 d 7.697155 1.000000 d 3.328659 1.000000 d 1.439489 1.000000 d 0.622512 1.000000 d 0.269207 1.000000 d 0.093883 1.000000 f 44.036305 0.035260 15.118151 0.164284 5.190229 0.405227 1.781863 0.460137 f 0.611733 1.000000 f 0.202990 1.000000 Pm: s 15723330.573910 0.000908 6245534.271308 -0.000045 2480816.526163 0.001865 985416.198060 0.001880 391421.563488 0.005100 155478.305172 0.008984 s 61758.231110 1.000000 s 24531.262452 1.000000 s 9744.172181 1.000000 s 3870.526096 1.000000 s 1537.428935 1.000000 s 610.689005 1.000000 s 242.574504 1.000000 s 96.354101 1.000000 s 38.273242 1.000000 s 15.202685 1.000000 s 6.038726 1.000000 s 2.398669 1.000000 s 0.952786 1.000000 s 0.378460 1.000000 s 0.150330 1.000000 s 0.059713 1.000000 s 0.024279 1.000000 p 28127.315694 0.001967 11590.498538 0.001805 4776.127869 0.009962 1968.111841 0.028577 811.005133 0.097356 p 334.193064 1.000000 p 137.711834 1.000000 p 56.747285 1.000000 p 23.384006 1.000000 p 9.635910 1.000000 p 3.970695 1.000000 p 1.636215 1.000000 p 0.674240 1.000000 p 0.277836 1.000000 p 0.114489 1.000000 p 0.034795 1.000000 d 1228.080411 0.002833 531.408425 0.009631 229.948228 0.048440 99.501974 0.170295 d 43.055965 1.000000 d 18.630948 1.000000 d 8.061885 1.000000 d 3.488496 1.000000 d 1.509523 1.000000 d 0.653193 1.000000 d 0.282646 1.000000 d 0.097649 1.000000 f 46.856074 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1.000000 p 25.532118 1.000000 p 10.509274 1.000000 p 4.325722 1.000000 p 1.780510 1.000000 p 0.732876 1.000000 p 0.301659 1.000000 p 0.124166 1.000000 p 0.045825 1.000000 d 1327.105376 0.002887 574.367235 0.009692 248.584421 0.048770 107.586593 0.171457 d 46.563156 1.000000 d 20.152394 1.000000 d 8.721896 1.000000 d 3.774810 1.000000 d 1.633727 1.000000 d 0.707072 1.000000 d 0.306019 1.000000 d 0.103412 1.000000 f 52.524308 0.035828 18.176689 0.169244 6.290269 0.414291 2.176826 0.457496 f 0.753318 1.000000 f 0.266954 1.000000 Gd: s 19134212.313996 0.000949 7567226.128310 -0.000038 2992697.600365 0.001944 1183556.401695 0.001961 468074.607946 0.005278 185114.827050 0.009221 s 73209.481164 1.000000 s 28952.992139 1.000000 s 11450.371461 1.000000 s 4528.409567 1.000000 s 1790.902005 1.000000 s 708.268531 1.000000 s 280.107069 1.000000 s 110.777151 1.000000 s 43.810309 1.000000 s 17.326165 1.000000 s 6.852177 1.000000 s 2.709909 1.000000 s 1.071719 1.000000 s 0.423845 1.000000 s 0.167623 1.000000 s 0.066292 1.000000 s 0.026393 1.000000 p 32490.634322 0.002064 13360.728140 0.001814 5494.169632 0.010055 2259.300513 0.028122 929.064654 0.095304 p 382.047951 1.000000 p 157.104929 1.000000 p 64.604348 1.000000 p 26.566460 1.000000 p 10.924602 1.000000 p 4.492391 1.000000 p 1.847351 1.000000 p 0.759664 1.000000 p 0.312387 1.000000 p 0.128459 1.000000 p 0.037199 1.000000 d 1234.893471 0.003590 534.212372 0.011971 231.099172 0.059018 99.973026 0.198516 d 43.248125 1.000000 d 18.709050 1.000000 d 8.093496 1.000000 d 3.501230 1.000000 d 1.514625 1.000000 d 0.655224 1.000000 d 0.283448 1.000000 d 0.095736 1.000000 f 55.164732 0.036176 19.106500 0.171331 6.617604 0.415690 2.292031 0.452724 f 0.793853 1.000000 f 0.265721 1.000000 Tb: s 20443382.211021 0.000963 8072015.790539 -0.000035 3187214.241271 0.001969 1258463.174919 0.001988 496900.880437 0.005336 196200.007994 0.009300 s 77469.058020 1.000000 s 30588.454159 1.000000 s 12077.770813 1.000000 s 4768.876094 1.000000 s 1882.978205 1.000000 s 743.489000 1.000000 s 293.564680 1.000000 s 115.913243 1.000000 s 45.768040 1.000000 s 18.071390 1.000000 s 7.135441 1.000000 s 2.817410 1.000000 s 1.112447 1.000000 s 0.439247 1.000000 s 0.173435 1.000000 s 0.068481 1.000000 s 0.027092 1.000000 p 34151.795203 0.002093 14042.289494 0.001804 5773.807587 0.010042 2374.032672 0.027785 976.137677 0.093995 p 401.361269 1.000000 p 165.028839 1.000000 p 67.855371 1.000000 p 27.900283 1.000000 p 11.471838 1.000000 p 4.716908 1.000000 p 1.939464 1.000000 p 0.797455 1.000000 p 0.327892 1.000000 p 0.134820 1.000000 p 0.038951 1.000000 d 1431.472198 0.002937 619.594707 0.009742 268.183763 0.049033 116.079963 0.172407 d 50.243750 1.000000 d 21.747374 1.000000 d 9.413077 1.000000 d 4.074332 1.000000 d 1.763523 1.000000 d 0.763319 1.000000 d 0.330393 1.000000 d 0.109049 1.000000 f 57.420348 0.037086 19.865761 0.175789 6.872973 0.420204 2.377848 0.449108 f 0.822666 1.000000 f 0.275154 1.000000 Dy: s 21841438.192242 0.000976 8610654.240335 -0.000032 3394619.245949 0.001994 1338276.918726 0.002015 527595.285784 0.005394 207996.403201 0.009377 s 81999.413016 1.000000 s 32327.019273 1.000000 s 12744.434828 1.000000 s 5024.299262 1.000000 s 1980.753436 1.000000 s 780.881864 1.000000 s 307.850778 1.000000 s 121.365479 1.000000 s 47.846491 1.000000 s 18.862750 1.000000 s 7.436352 1.000000 s 2.931668 1.000000 s 1.155766 1.000000 s 0.455643 1.000000 s 0.179630 1.000000 s 0.070817 1.000000 s 0.027814 1.000000 p 35772.995431 0.002127 14694.403013 0.001813 6035.991040 0.010091 2479.392175 0.027709 1018.455050 0.093552 p 418.348779 1.000000 p 171.844305 1.000000 p 70.588148 1.000000 p 28.995355 1.000000 p 11.910365 1.000000 p 4.892397 1.000000 p 2.009640 1.000000 p 0.825496 1.000000 p 0.339087 1.000000 p 0.139286 1.000000 p 0.039508 1.000000 d 1487.026582 0.002957 643.737876 0.009743 278.675888 0.049039 120.639554 0.172490 d 52.225193 1.000000 d 22.608429 1.000000 d 9.787251 1.000000 d 4.236928 1.000000 d 1.834178 1.000000 d 0.794020 1.000000 d 0.343734 1.000000 d 0.112452 1.000000 f 59.903287 0.037738 20.719514 0.179113 7.166523 0.423513 2.478777 0.446242 f 0.857366 1.000000 f 0.286614 1.000000 Ho: s 23354455.541303 0.000913 9192131.050618 -0.000027 3617950.891739 0.001864 1423997.175732 0.001885 560474.151576 0.005030 220598.242706 0.008716 s 86825.743075 1.000000 s 34173.933428 1.000000 s 13450.592930 1.000000 s 5294.048183 1.000000 s 2083.695961 1.000000 s 820.126434 1.000000 s 322.795350 1.000000 s 127.049725 1.000000 s 50.005778 1.000000 s 19.681883 1.000000 s 7.746635 1.000000 s 3.049015 1.000000 s 1.200068 1.000000 s 0.472338 1.000000 s 0.185908 1.000000 s 0.073172 1.000000 s 0.028575 1.000000 p 37421.808191 0.001854 15351.708552 0.001567 6297.797110 0.008689 2583.572265 0.023702 1059.869909 0.079413 p 434.794969 1.000000 p 178.367801 1.000000 p 73.172587 1.000000 p 30.017903 1.000000 p 12.314373 1.000000 p 5.051778 1.000000 p 2.072412 1.000000 p 0.850175 1.000000 p 0.348771 1.000000 p 0.143078 1.000000 p 0.039630 1.000000 d 1527.753149 0.003055 660.660692 0.010042 285.695729 0.050507 123.546097 0.177159 d 53.426203 1.000000 d 23.103596 1.000000 d 9.990906 1.000000 d 4.320462 1.000000 d 1.868338 1.000000 d 0.807943 1.000000 d 0.349386 1.000000 d 0.110359 1.000000 f 62.486689 0.038939 21.614253 0.185038 7.476407 0.433433 2.586102 0.447355 f 0.894537 1.000000 f 0.298701 1.000000 Er: s 24972619.214685 0.000920 9812481.809690 -0.000024 3855614.761021 0.001877 1514985.247741 0.001900 595282.579597 0.005056 233904.158539 0.008741 s 91907.872424 1.000000 s 36113.325502 1.000000 s 14189.995311 1.000000 s 5575.669483 1.000000 s 2190.845698 1.000000 s 860.848170 1.000000 s 338.252746 1.000000 s 132.909523 1.000000 s 52.224089 1.000000 s 20.520391 1.000000 s 8.063070 1.000000 s 3.168219 1.000000 s 1.244887 1.000000 s 0.489153 1.000000 s 0.192203 1.000000 s 0.075522 1.000000 s 0.029330 1.000000 p 39920.614277 0.001857 16373.921470 0.001532 6715.961394 0.008550 2754.632574 0.023007 1129.845777 0.077117 p 463.419874 1.000000 p 190.077251 1.000000 p 77.962477 1.000000 p 31.977250 1.000000 p 13.115855 1.000000 p 5.379626 1.000000 p 2.206519 1.000000 p 0.905030 1.000000 p 0.371209 1.000000 p 0.152256 1.000000 p 0.040771 1.000000 d 1668.154381 0.002796 720.453902 0.009177 311.154549 0.046608 134.383551 0.166876 d 58.038485 1.000000 d 25.066057 1.000000 d 10.825700 1.000000 d 4.675477 1.000000 d 2.019277 1.000000 d 0.872099 1.000000 d 0.376648 1.000000 d 0.114650 1.000000 f 65.036246 0.039739 22.490536 0.188956 7.777574 0.438160 2.689605 0.445688 f 0.930107 1.000000 f 0.310082 1.000000 Tm: s 26729126.884867 0.000938 10484825.081307 -0.000021 4112800.147162 0.001912 1613295.874688 0.001938 632834.926609 0.005142 248237.196053 0.008869 s 97374.059037 1.000000 s 38196.158851 1.000000 s 14982.907824 1.000000 s 5877.227806 1.000000 s 2305.414081 1.000000 s 904.326710 1.000000 s 354.733150 1.000000 s 139.148392 1.000000 s 54.582649 1.000000 s 21.410708 1.000000 s 8.398611 1.000000 s 3.294457 1.000000 s 1.292291 1.000000 s 0.506917 1.000000 s 0.198844 1.000000 s 0.077999 1.000000 s 0.030074 1.000000 p 41160.788901 0.001914 16860.692916 0.001574 6906.645212 0.008751 2829.168904 0.023456 1158.912386 0.078287 p 474.725251 1.000000 p 194.461693 1.000000 p 79.657338 1.000000 p 32.630033 1.000000 p 13.366240 1.000000 p 5.475212 1.000000 p 2.242811 1.000000 p 0.918723 1.000000 p 0.376336 1.000000 p 0.154159 1.000000 p 0.041480 1.000000 d 1639.920397 0.003110 709.178852 0.010105 306.682352 0.050789 132.623900 0.178110 d 57.352823 1.000000 d 24.802063 1.000000 d 10.725581 1.000000 d 4.638247 1.000000 d 2.005796 1.000000 d 0.867401 1.000000 d 0.375105 1.000000 d 0.115947 1.000000 f 67.662255 0.040244 23.396947 0.191429 8.090436 0.439918 2.797594 0.442922 f 0.967381 1.000000 f 0.322137 1.000000 Yb: s 28608027.084648 0.000943 11202134.228784 -0.000017 4386454.574738 0.001920 1717617.673854 0.001949 672572.899883 0.005155 263361.464278 0.008872 s 103125.268471 1.000000 s 40381.082428 1.000000 s 15812.146162 1.000000 s 6191.611299 1.000000 s 2424.468512 1.000000 s 949.356683 1.000000 s 371.742552 1.000000 s 145.564388 1.000000 s 56.999101 1.000000 s 22.319315 1.000000 s 8.739644 1.000000 s 3.422210 1.000000 s 1.340045 1.000000 s 0.524726 1.000000 s 0.205468 1.000000 s 0.080456 1.000000 s 0.030828 1.000000 p 43102.348442 0.001942 17637.083150 0.001580 7216.931636 0.008784 2953.101813 0.023366 1208.382005 0.077816 p 494.458763 1.000000 p 202.327962 1.000000 p 82.790735 1.000000 p 33.877204 1.000000 p 13.862239 1.000000 p 5.672300 1.000000 p 2.321053 1.000000 p 0.949753 1.000000 p 0.388630 1.000000 p 0.159024 1.000000 p 0.042160 1.000000 d 1695.343897 0.003147 733.018520 0.010169 316.936376 0.051081 137.034282 0.179029 d 59.249729 1.000000 d 25.617899 1.000000 d 11.076452 1.000000 d 4.789143 1.000000 d 2.070689 1.000000 d 0.895307 1.000000 d 0.387105 1.000000 d 0.118254 1.000000 f 70.379360 0.040683 24.339012 0.193602 8.417063 0.441490 2.910839 0.440559 f 1.006644 1.000000 f 0.334916 1.000000 Lu: s 30342371.905210 0.001047 11876986.469929 -0.000020 4649036.932497 0.002127 1819783.533007 0.002148 712322.176633 0.005681 278825.956011 0.009741 s 109141.504077 1.000000 s 42721.517332 1.000000 s 16722.584672 1.000000 s 6545.760908 1.000000 s 2562.222689 1.000000 s 1002.936893 1.000000 s 392.581963 1.000000 s 153.669287 1.000000 s 60.151133 1.000000 s 23.545100 1.000000 s 9.216314 1.000000 s 3.607564 1.000000 s 1.412117 1.000000 s 0.552748 1.000000 s 0.216364 1.000000 s 0.084692 1.000000 s 0.033243 1.000000 p 44320.993110 0.002326 17987.201342 0.001979 7299.913414 0.010698 2962.591836 0.028961 1202.336232 0.096732 p 487.955309 1.000000 p 198.031447 1.000000 p 80.368946 1.000000 p 32.616878 1.000000 p 13.237211 1.000000 p 5.372181 1.000000 p 2.180242 1.000000 p 0.884828 1.000000 p 0.359098 1.000000 p 0.145736 1.000000 p 0.040024 1.000000 d 1550.713581 0.003964 664.659339 0.013180 284.883065 0.064860 122.105199 0.217922 d 52.336138 1.000000 d 22.432062 1.000000 d 9.614722 1.000000 d 4.121015 1.000000 d 1.766330 1.000000 d 0.757076 1.000000 d 0.324494 1.000000 d 0.097131 1.000000 f 74.916549 0.039526 26.057840 0.189667 9.063565 0.439312 3.152533 0.443750 f 1.096530 1.000000 f 0.371669 1.000000 P A R T II Uncontracted even-tempered basis sets for DKH2 for La - Lu in MOLPRO input format. The even-tempered set of exponents is generated from the MOLPRO input line type,atom,nprim,,ratio,center,0.0; (type=s,p,d,f;atom=La-Lu) according to the formula log(exponent) = log(center) + ((nprim+1)/2 - i)log(ratio) with i=1,2,...,nprim The parameters ratio and center resulting from the optimization of the 30s24p18d12f sets were also used to generate larger sets up to 34s28p22d16f. La 30s24p18d12f ... 34s28p22d16f s,La,EVEN,30, 2.17230225, 2191.72054182,0.0; p,La,EVEN,24, 2.07034264, 165.35492646,0.0; d,La,EVEN,18, 1.95735410, 20.41241190,0.0; f,La,EVEN,12, 2.09109335, 4.20727296,0.0; Ce 30s24p18d12f ... 34s28p22d16f s,Ce,EVEN,30, 2.17630485, 2336.55606672,0.0; p,Ce,EVEN,24, 2.07126474, 176.16187642,0.0; d,Ce,EVEN,18, 1.95639493, 22.07632431,0.0; f,Ce,EVEN,12, 2.05618567, 5.48108376,0.0; Pr 30s24p18d12f ... 34s28p22d16f s,Pr,EVEN,30, 2.17939089, 2461.42642889,0.0; p,Pr,EVEN,24, 2.07313286, 184.53363998,0.0; d,Pr,EVEN,18, 1.95669382, 22.91138307,0.0; f,Pr,EVEN,12, 2.03985316, 6.24757341,0.0; Nd 30s24p18d12f ... 34s28p22d16f s,Nd,EVEN,30, 2.17766854, 2521.72054182,0.0; p,Nd,EVEN,24, 2.07478751, 191.54676636,0.0; d,Nd,EVEN,18, 1.95666960, 23.82266328,0.0; f,Nd,EVEN,12, 2.03308286, 6.72850532,0.0; Pm 30s24p18d12f ... 34s28p22d16f s,Pm,EVEN,30, 2.18446690, 2713.53426574,0.0; p,Pm,EVEN,24, 2.07666439, 200.90681964,0.0; d,Pm,EVEN,18, 1.95488455, 24.51791294,0.0; f,Pm,EVEN,12, 2.02970506, 7.25481085,0.0; Sm 30s24p18d12f ... 34s28p22d16f s,Sm,EVEN,30, 2.18960260, 2897.14133648,0.0; p,Sm,EVEN,24, 2.07850371, 211.01428672,0.0; d,Sm,EVEN,18, 1.95598663, 25.45812434,0.0; f,Sm,EVEN,12, 2.02672191, 7.72857727,0.0; Eu 30s24p18d12f ... 34s28p22d16f s,Eu,EVEN,30, 2.18707543, 2986.72054182,0.0; p,Eu,EVEN,24, 2.08200576, 226.76909492,0.0; d,Eu,EVEN,18, 1.95332835, 25.45015145,0.0; f,Eu,EVEN,12, 2.02639378, 8.47976042,0.0; Gd 30s24p18d12f ... 34s28p22d16f set 1: s,Gd,EVEN,30, 2.19532954, 3176.72054182,0.0; p,Gd,EVEN,24, 2.08201064, 227.84225567,0.0; d,Gd,EVEN,18, 1.95892594, 25.45714013,0.0; f,Gd,EVEN,12, 2.02555876, 8.48691510,0.0; set 2: s,Gd,EVEN,30, 2.19532954, 3196.72054182,0.0; p,Gd,EVEN,24, 2.07317331, 150.45564246,0.0; d,Gd,EVEN,18, 1.95892594, 24.95714013,0.0; f,Gd,EVEN,12, 2.02555876, 8.48691510,0.0; Tb 30s24p18d12f ... 34s28p22d16f s,Tb,EVEN,30, 2.19961743, 3363.53561134,0.0; p,Tb,EVEN,24, 2.07414301, 158.18873431,0.0; d,Tb,EVEN,18, 1.95550874, 26.40427233,0.0; f,Tb,EVEN,12, 2.02797684, 8.77977334,0.0; Dy 30s24p18d12f ... 34s28p22d16f s,Dy,EVEN,30, 2.20450994, 3579.02837574,0.0; p,Dy,EVEN,24, 2.07711649, 164.09496369,0.0; d,Dy,EVEN,18, 1.95244885, 25.14304863,0.0; f,Dy,EVEN,12, 2.02924750, 9.10751005,0.0; Ho 30s24p18d12f ... 34s28p22d16f s,Ho,EVEN,30, 2.20774610, 3771.72054182,0.0; p,Ho,EVEN,24, 2.08062770, 170.05237591,0.0; d,Ho,EVEN,18, 1.95915204, 23.33564484,0.0; f,Ho,EVEN,12, 2.03067336, 9.43798585,0.0; Er 30s24p18d12f ... 34s28p22d16f s,Er,EVEN,30, 2.21051890, 3953.98883428,0.0; p,Er,EVEN,24, 2.08337122, 177.04961547,0.0; d,Er,EVEN,18, 1.96593790, 22.97190224,0.0; f,Er,EVEN,12, 2.03252423, 9.75802010,0.0; Tm 30s24p18d12f ... 34s28p22d16f s,Tm,EVEN,30, 2.21622707, 4196.07470666,0.0; p,Tm,EVEN,24, 2.08537377, 184.74946599,0.0; d,Tm,EVEN,18, 1.96490381, 24.12813817,0.0; f,Tm,EVEN,12, 2.03393763, 10.08158049,0.0; Yb 30s24p18d12f ... 34s28p22d16f s,Yb,EVEN,30, 2.21994850, 4398.61777732,0.0; p,Yb,EVEN,24, 2.08801055, 192.26580938,0.0; d,Yb,EVEN,18, 1.96767666, 24.51617018,0.0; f,Yb,EVEN,12, 2.03466703, 10.45351520,0.0; Lu 30s24p18d12f ... 34s28p22d16f s,Lu,EVEN,30, 2.21575969, 4556.72054182,0.0; p,Lu,EVEN,24, 2.09593808, 195.63628632,0.0; d,Lu,EVEN,18, 1.98783274, 23.16146973,0.0; f,Lu,EVEN,12, 2.01664324, 11.98875585,0.0; P A R T III Results of SO-free calculations using the MOLPRO (2006.1) code. State averaged MCSCF: all orbitals optimized (no frozen core orbitals); the occupation numbers were restricted for each shell as indicated in the configurations listed below. La 30s24p18d12f 32s26p20d14f 34s28p22d16f 4f1 6s2 2F -8486.41843279 -8486.42003332 -8486.42050996 4f0 5d1 6s2 2D -8486.51912120 -8486.52068276 -8486.52115940 4f0 6s2 6p1 2P -8486.45073834 -8486.45330568 -8486.45378421 sum= -25459.38829236 -25459.39402176 -25459.39545367 excitation energies (eV): 2.739903 2.738842 2.738842 0.000000 0.000000 0.000000 1.860814 1.833445 1.833393 Ce 30s24p18d12f 32s26p20d14f 34s28p22d16f 4f2 6s2 3H -8853.24312137 -8853.24487393 -8853.24539264 4f1 5d1 6s2 3F -8853.29232236 -8853.29402186 -8853.29454084 4f1 6s2 6p1 3F -8853.21335616 -8853.21613426 -8853.21665583 sum= -26559.74879989 -26559.75503007 -26559.75658936 excitation energies (eV): 1.338843 1.337399 1.337406 0.000000 0.000000 0.000000 2.148805 2.119454 2.119384 Pr 30s24p18d12f 32s26p20d14f 34s28p22d16f 4f3 6s2 4I -9229.74165512 -9229.74358956 -9229.74416207 4f2 5d1 6s2 4I -9229.74564523 -9229.74752859 -9229.74810135 4f2 6s2 6p1 4H -9229.66709434 -9229.67020557 -9229.67078166 sum= -27689.15439469 -27689.16132374 -27689.16304509 excitation energies (eV): 0.108578 0.107188 0.107195 0.000000 0.000000 0.000000 2.137503 2.104091 2.104000 Nd 30s24p18d12f 32s26p20d14f 34s28p22d16f 4f4 6s2 5I -9616.00985617 -9616.01208590 -9616.01275919 4f3 5d1 6s2 5K -9616.01961651 -9616.02178157 -9616.02244849 4f3 6s2 6p1 5I -9615.93674611 -9615.94033036 -9615.94100944 sum= -28847.96620559 -28847.97418443 -28847.97620769 excitation energies (eV): 0.265595 0.263836 0.263662 0.000000 0.000000 0.000000 2.255044 2.216426 2.216095 Pm 30s24p18d12f 32s26p20d14f 34s28p22d16f 4f5 6s2 6H -10012.18088423 -10012.18327202 -10012.18398532 4f4 5d1 6s2 6L -10012.20012428 -10012.20244374 -10012.20315783 4f4 6s2 6p1 6K -10012.11503723 -10012.11895044 -10012.11967157 sum= -30036.49604574 -30036.50466620 -30036.50681472 excitation energies (eV): 0.523554 0.521695 0.521717 0.000000 0.000000 0.000000 2.315363 2.271995 2.271803 Sm 30s24p18d12f 32s26p20d14f 34s28p22d16f 4f6 6s2 7F -10418.43680359 -10418.43939827 -10418.44017629 4f5 5d1 6s2 7K -10418.41966847 -10418.42218878 -10418.42296820 4f5 6s2 6p1 7? -10418.33467860 -10418.33896986 -10418.33975834 sum= -31255.19115068 -31255.20055691 -31255.2029028 excitation energies (eV): -0.466276 -0.468299 -0.468261 0.000000 0.000000 0.000000 2.312719 2.264528 2.264282 Eu 30s24p18d12f 32s26p20d14f 34s28p22d16f 4f7 6s2 8S -10834.93945216 -10834.94246857 -10834.94335432 4f6 5d1 6s2 8H -10834.86264035 -10834.86566306 -10834.86654778 4f6 6s2 6p1 8D -10834.78398550 -10834.78900746 -10834.78990853 sum= -32504.58607598 -32504.59713652 -32504.59981051 excitation energies (eV): -2.090180 -2.090008 -2.090037 0.000000 0.000000 0.000000 2.140332 2.085929 2.085484 Gd set 1: 30s24p18d12f 32s26p20d14f 34s28p22d16f 4f8 6s2 7F -11261.51898861 -11261.52216143 -11261.52312259 4f7 5d1 6s2 9D -11261.69104025 -11261.69413169 -11261.69509524 4f7 6s2 6p1 9P -11261.62561731 -11261.63092849 -11261.63190721 sum= -33784.83564617 -33784.84722161 -33784.85012441 excitation energies (eV): 4.681818 4.679603 4.679668 0.000000 0.000000 0.000000 1.780269 1.719867 1.719454 set 2: 30s24p18d12f 32s26p20d14f 34s28p22d16f 4f8 6s2 7F -11261.51824141 -11261.52206396 -11261.52327651 4f7 5d1 6s2 9D -11261.69035101 -11261.69404736 -11261.69526153 4f7 6s2 6p1 9P -11261.62737525 -11261.63085921 -11261.63207223 sum= -33784.83596768 -33784.84697055 -33784.85061029 excitation energies (eV): 4.683395 4.679961 4.680005 0.000000 0.000000 0.000000 1.713678 1.719457 1.719488 Tb 30s24p18d12f 32s26p20d14f 34s28p22d16f 4f9 6s2 6H -11698.61815211 -11698.62229074 -11698.62361675 4f8 5d1 6s2 8G -11698.73723196 -11698.74126757 -11698.74259581 4f8 6s2 6p1 8F -11698.66867640 -11698.67245624 -11698.67378346 sum= -35096.02406048 -35096.03601456 -35096.03999604 excitation energies (eV): 3.240365 3.237562 3.237623 0.000000 0.000000 0.000000 1.865513 1.872473 1.872501 Dy 30s24p18d12f 32s26p20d14f 34s28p22d16f 4f10 6s2 5I -12146.36604158 -12146.37057837 -12146.37202488 4f9 5d1 6s2 7H -12146.44370741 -12146.44803231 -12146.44948014 4f9 6s2 6p1 7H -12146.37816125 -12146.38231105 -12146.38375760 sum= -36439.18791026 -36439.20092175 -36439.20526266 excitation energies (eV): 2.113419 2.107653 2.107689 0.000000 0.000000 0.000000 1.783622 1.788387 1.788421 Ho 30s24p18d12f 32s26p20d14f 34s28p22d16f 4f11 6s2 4I -12604.85733290 -12604.86235526 -12604.86395542 4f10 5d1 6s2 6I -12604.93527425 -12604.93996757 -12604.94156913 4f10 6s2 6p1 6I -12604.88676362 -12604.89138685 -12604.89298793 sum= -37814.67937078 -37814.69370969 -37814.69851250 excitation energies (eV): 2.120917 2.111963 2.112001 0.000000 0.000000 0.000000 1.320057 1.321964 1.321977 Er 30s24p18d12f 32s26p20d14f 34s28p22d16f 4f12 6s2 3H -13074.24026431 -13074.24579855 -13074.24755555 4f11 5d1 6s2 5G -13074.32946629 -13074.33459170 -13074.33635007 4f11 6s2 6p1 5H -13074.29072667 -13074.29584267 -13074.29760016 sum= -39222.86045729 -39222.87623293 -39222.88150580 excitation energies (eV): 2.427337 2.416213 2.416250 0.000000 0.000000 0.000000 1.054171 1.054427 1.054451 Tm 30s24p18d12f 32s26p20d14f 34s28p22d16f 4f13 6s2 2F -13554.72289063 -13554.72883355 -13554.73075543 4f12 5d1 6s2 4F -13554.78247760 -13554.78800372 -13554.78992676 4f12 6s2 6p1 4G -13554.74074327 -13554.74626118 -13554.74818376 sum= -40664.24611151 -40664.26309847 -40664.26886597 excitation energies (eV): 1.621463 1.610121 1.610152 0.000000 0.000000 0.000000 1.135662 1.135885 1.135898 Yb 30s24p18d12f 32s26p20d14f 34s28p22d16f 4f14 6s2 1S -14046.48618221 -14046.49265159 -14046.49474912 4f13 5d1 6s2 3P -14046.49032931 -14046.49634349 -14046.49844197 4f13 6s2 6p1 3D -14046.44901009 -14046.45506569 -14046.45716327 sum= -42139.42552162 -42139.44406078 -42139.45035437 excitation energies (eV): 0.112850 0.100463 0.100489 0.000000 0.000000 0.000000 1.124366 1.123239 1.123264 Lu 30s24p18d12f 32s26p20d14f 34s28p22d16f 4f14 5d1 6s2 2D -14549.60975592 -14549.61662779 -14549.61902911 4f14 6s2 6p1 2P -14549.59875311 -14549.60551705 -14549.60791709 sum -29099.20850903 -29099.22214484 -29099.22694620 excitation energies (eV): 0.000000 0.000000 0.000000 0.299405 0.302342 0.302377 P A R T IV LS states considered in tables 2 and 3: La d1 s2 2D La(1+) d2 3F La(2+) d1 2D La(3+) 1S La(4+) p5 2P La(0) 6s2 4f1 2F La(0) 6s2 6p1 2P Ce f1 d1 s2 1G Ce(1+) f1 d2 4H Ce(2+) f2 3H Ce(3+) f1 2F Ce(4+) 1S Ce(0) 4f2 6s2 3H Ce(0) 4f1 6s2 6p1 3F Pr f3 s2 4I Pr(1+) f3 s1 5I Pr(2+) f3 4I Pr(3+) f2 3H Pr(4+) f1 2F Pr(0) 4f2 5d1 6s2 4I Pr(0) 4f2 6s2 6p1 4H Nd f4 s2 5I Nd(1+) f4 s1 6I Nd(2+) f4 5I Nd(3+) f3 4I Nd(4+) f2 3H Nd(0) 4f3 5d1 6s2 5K Nd(0) 4f3 6s2 6p1 4H Pm f5 s2 6H Pm(1+) f5 s1 7H Pm(2+) f5 6H Pm(3+) f4 5I Pm(4+) f3 4I Pm(0) 4f4 5d1 6s2 6L Pm(0) 4f4 6s2 6p1 6K Sm f6 s2 7F Sm(1+) f6 s1 8F Sm(2+) f6 7F Sm(3+) f5 6H Sm(4+) f4 5I Sm(0) 4f5 5d1 6s2 7K Sm(0) 4f5 6s2 6p1 7K Eu f7 s2 8S Eu(1+) f7 s1 9S Eu(2+) f7 8S Eu(3+) f6 7F Eu(4+) f5 6H Eu(0) 4f6 5d1 6s2 8H Eu(0) 4f6 6s2 6p1 8D Gd f7 d1 s2 9D Gd(1+) f7 d1 s1 10D Gd(2+) f7 d1 9D Gd(3+) f7 8S Gd(4+) f6 7F Gd(0) 4f8 6s2 7F Gd(0) 4f7 6s2 6p1 9P Tb f9 s2 6H Tb(1+) f9 s1 7H Tb(2+) f9 6H Tb(3+) f8 7F Tb(4+) f7 8S Tb(0) 4f8 5d1 6s2 8G Tb(0) 4f8 6s2 6p1 8F Dy f10 s2 5I Dy(1+) f10 s1 6I Dy(2+) f10 5I Dy(3+) f9 6H Dy(4+) f8 7F Dy(0) 4f9 5d1 6s2 7H Dy(0) 4f9 6s2 6p1 7H Ho f11 s2 4I Ho(1+) f11 s1 6I Ho(2+) f11 4I Ho(3+) f10 5I Ho(4+) f9 6H Ho(0) 4f10 5d1 6s2 6I Ho(0) 4f10 6s2 6p1 6I Er f12 s2 3H Er(1+) f12 s1 4H Er(2+) f12 3H Er(3+) f11 4I Er(4+) f10 5I Er(0) 4f11 5d1 6s2 5G Er(0) 4f11 6s2 6p1 5H Tm f13 s2 2F Tm(1+) f13 s1 3F Tm(2+) f13 2F Tm(3+) f12 3H Tm(4+) f11 4I Tm(0) 4f12 5d1 6s2 4F Tm(0) 4f12 6s2 6p1 4G Yb f14 s2 1S Yb(1+) f14 s1 2S Yb(2+) f14 1S Yb(3+) f13 2F Yb(4+) f12 3H Yb(0) 4f13 5d1 6s2 3P Yb(0) 4f13 6s2 6p1 3D Lu f14 d1 s2 2D Lu(1+) f14 s2 1S Lu(2+) f14 s1 2S Lu(3+) f14 1S Lu(4+) f13 2F (not possible) Lu(0) 4f14 6s2 6p1 3P P A R T V Results of SO-free calculations using the MOLPRO (2006.1) code. Errors/deviations (eV) in sums IP1+IP2+IP3 with respect to AE DKH2 calculations using (34s28p22d16f) even-tempered basis sets. DKH2 DKH2 DKH3 SPP SPP TW PN 34s...16f seg. gen. La 0.000 0.010 0.000 0.020 0.020 Ce -0.020 -0.070 0.000 -0.150 -0.170 Pr 0.080 0.260 0.010 -0.240 -0.240 Nd 0.060 0.110 0.010 -0.260 -0.270 Pm 0.030 0.010 0.010 -0.240 -0.230 Sm 0.020 -0.040 0.010 -0.210 -0.200 Eu 0.020 -0.080 0.000 -0.170 -0.170 Gd -0.010 -0.030 -0.010 -0.400 -0.430 Tb -0.030 -0.240 0.000 -0.070 -0.060 Dy -0.020 -0.250 -0.010 -0.140 -0.110 Ho 0.020 -0.270 0.000 -0.090 -0.090 Er 0.030 -0.290 0.000 -0.050 -0.050 Tm 0.030 -0.280 0.000 0.020 0.030 Yb 0.030 -0.270 0.000 0.230 0.210 Lu 0.000 -0.040 -0.010 -0.140 -0.110 m.a.e. 0.027 0.150 0.005 0.162 0.159 TW: basis sets of this work PN: basis sets of Pantazis, Neese P A R T VI Results of SO calculations using the MOLPRO (2006.1) code. The Hamiltonian matrix containing spin-orbit matrix elements was constructed for all components of the parent LS state and diagonalized. J level energies with respect to parent LS state energy all entries are in units of 1/cm entries: AE DKH2 basis limit, AE DKH2 SARC basis, AE DKH2 present basis, SPP seg. contr. basis, SPP gen. contr. basis Ce 4f1 2F J 5/2 -1394.31 -1130.17 -1286.34 -1144.29 -1153.60 7/2 1045.73 847.63 964.76 858.22 865.20 m.a.e. 231.12 94.47 218.76 210.62 Pr 4f2 3H J 4 -2458.44 -1946.44 -2298.85 -2081.44 -2091.59 5 -409.74 -324.41 -383.14 -346.91 -348.60 6 2048.70 1622.03 1915.71 1734.53 1742.99 m.a.e. 341.33 106.39 251.33 244.57 Nd 4f3 4I J 9/2 -3303.82 -2684.29 -3111.64 -2892.82 -2902.06 11/2 -1573.25 -1278.23 -1481.74 -1377.53 -1381.93 13/2 471.97 383.47 444.52 413.26 414.58 15/2 2831.84 2300.82 2667.12 2479.56 2487.48 m.a.e. 383.52 118.97 254.43 248.71 Pm 4f4 5I J 4 -3730.84 -3095.11 -3531.32 -3357.61 -3363.23 5 -2398.40 -1989.71 -2270.14 -2158.47 -2162.08 6 -799.47 -663.24 -756.71 -719.49 -720.69 7 1065.95 884.32 1008.95 959.32 960.92 8 3197.86 2652.95 3026.85 2877.95 2882.77 m.a.e. 381.44 119.71 223.94 220.57 Sm 4f5 6H J 5/2 -3598.44 -3036.71 -3419.02 -3328.91 -3332.46 7/2 -2758.80 -2328.15 -2621.25 -2552.16 -2554.89 9/2 -1679.27 -1417.13 -1595.54 -1553.49 -1555.15 11/2 -359.84 -303.67 -341.90 -332.89 -333.25 13/2 1199.48 1012.24 1139.67 1109.64 1110.82 15/2 2998.70 2530.59 2849.18 2774.09 2777.05 m.a.e. 327.67 104.66 157.23 155.15 Eu 4f6 7F J 0 -2697.35 -2306.46 -2569.95 -2551.63 -2553.36 1 -2472.57 -2114.25 -2355.79 -2338.99 -2340.58 2 -2023.01 -1729.84 -1927.46 -1913.72 -1915.02 3 -1348.67 -1153.23 -1284.97 -1275.81 -1276.68 4 -449.56 -384.41 -428.32 -425.27 -425.56 5 674.34 576.61 642.49 637.91 638.34 6 2023.01 1729.84 1927.46 1913.72 1915.02 m.a.e. 241.98 78.87 90.21 89.14 Tb 4f8 7F J 6 -2835.07 -2472.77 -2723.28 -2475.45 -2474.95 5 -945.02 -824.26 -907.76 -825.15 -824.98 4 630.02 549.50 605.17 550.10 549.99 3 1890.05 1648.51 1815.52 1650.30 1649.97 2 2835.07 2472.77 2723.28 2475.45 2474.95 1 3465.08 3022.27 3328.45 3025.55 3024.94 0 3780.09 3297.02 3631.04 3300.60 3299.94 m.a.e. 299.04 92.27 296.83 297.24 Dy 4f9 6H J 15/2 -5206.95 -4567.11 -5006.77 -4609.14 -4605.89 13/2 -2082.78 -1826.84 -2002.71 -1843.66 -1842.36 11/2 624.83 548.05 600.81 553.10 552.71 9/2 2915.89 2557.58 2803.79 2581.12 2579.30 7/2 4790.39 4201.74 4606.23 4240.41 4237.42 5/2 6248.34 5480.53 6008.13 5530.97 5527.07 m.a.e. 447.89 140.12 418.46 420.74 Ho 4f10 5I J 8 -6852.82 -6039.42 -6623.02 -6159.53 -6152.06 7 -2284.27 -2013.14 -2207.67 -2053.18 -2050.69 6 1713.21 1509.85 1655.76 1539.88 1538.02 5 5139.62 4529.56 4967.27 4619.64 4614.05 4 7994.96 7045.99 7726.86 7186.11 7177.40 m.a.e. 569.38 160.86 485.31 490.53 Er 4f11 4I J 15/2 -7463.70 -6605.02 -7225.05 -7094.70 -7086.05 13/2 -1243.95 -1100.84 -1204.18 -1182.45 -1181.01 11/2 4146.50 3669.46 4013.92 3941.50 3936.69 9/2 8707.65 7705.86 8429.23 8277.15 8267.06 m.a.e. 620.15 172.35 266.50 272.75 Tm 4f12 3H J 6 -6783.24 -6027.17 -6568.15 -6472.51 -6463.89 5 1356.65 1205.43 1313.63 1294.50 1292.78 4 8139.88 7232.61 7881.77 7767.01 7756.67 m.a.e. 604.85 172.07 248.58 255.48 Yb 4f13 2F J 7/2 -4442.55 -3962.14 -4303.05 -4428.91 -4417.20 5/2 5923.41 5282.85 5737.41 5905.21 5889.60 m.a.e. 560.48 162.75 15.92 29.58