#basis sets and PPs used in this work $basis * u az # u (10s12p8d6f2g) / [8s8p6d5f2g] {31111111/33111111/311111/21111/11} * 3 s 10.999470000 1.3495850000 7.9829800000 -3.6651990000 5.9950700000 1.8876800000 1 s 2.3233400000 1.00000000000 1 s 1.3698200000 1.00000000000 1 s 0.61198000000 1.00000000000 1 s 0.27469000000 1.00000000000 1 s 0.11492000000 1.00000000000 1 s 0.45966000000E-01 1.00000000000 1 s 0.18386000000E-01 1.00000000000 3 p 10.501530000 -0.16450500000 7.4427300000 1.2779460000 6.2022800000 -1.1366130000 3 p 10.501530000 -0.20241300000 7.4427300000 1.0091170000 6.2022800000 -0.66385600000 1 p 2.4886500000 1.00000000000 1 p 1.1069600000 1.00000000000 1 p 0.49535000000 1.00000000000 1 p 0.20301000000 1.00000000000 1 p 0.81203000000E-01 1.00000000000 1 p 0.32481000000E-01 1.00000000000 3 d 22.636670000 -0.37593000000E-01 7.8914300000 -0.70912000000 1.7881200000 3.3554700000 1 d 3.7587300000 1.00000000000 1 d 0.77803000000 1.00000000000 1 d 0.28729000000 1.00000000000 1 d 0.11492000000 1.00000000000 1 d 0.45966000000E-01 1.00000000000 2 f 4.5911300000 0.11111300000 2.0940000000 0.24154700000 1 f 0.99380000000 1.00000000000 1 f 0.46342000000 1.00000000000 1 f 0.20300700000 1.00000000000 1 f 0.81203000000E-01 1.00000000000 1 g 1.1800000000 1.00000000000 1 g 0.42000000000 1.00000000000 * Y nce_bas # ne (14s6p1d) / [8s3p1d] {62111111/411/1} * 1 s 4.0995800000 1.00000000000 1 s 3.4019200000 1.00000000000 1 s 1.2982800000 1.00000000000 1 s 0.82211300000 1.00000000000 1 s 0.34990500000 1.00000000000 1 p 3.0000000000 1.00000000000 1 p 1.8500000000 1.00000000000 1 p 0.91760000000 1.00000000000 1 p 0.44067000000 1.00000000000 1 d 2.3507090000 1.00000000000 1 d 1.9507920000 1.00000000000 1 d 0.61300000000 1.00000000000 * th az # th (15s16p3d) / [13s12p3d] {1111131111111/111133111111/111} * 3 s 9.9454800000 -1.5692679640 7.3670200000 4.1978018020 5.6247000000 -2.2362318800 1 s 2.1776480000 1.00000000000 1 s 1.5434900000 1.00000000000 1 s 0.68138000000 1.00000000000 1 s 0.26921000000 1.00000000000 1 s 0.10769000000 1.00000000000 1 s 0.43080000000E-01 1.00000000000 1 s 0.17230000000E-01 1.00000000000 3 p 12.148523596 -0.87424725000E-01 8.0990157307 0.44806707400 5.3993438205 -0.32054202600 3 p 12.148523596 -0.76117838000E-01 8.0990157307 0.26583164500 5.3993438205 0.68889740000E-02 1 p 2.5538500000 1.00000000000 1 p 1.1935000000 1.00000000000 1 p 0.48203000000 1.00000000000 1 p 0.19281000000 1.00000000000 1 p 0.77126000000E-01 1.00000000000 1 p 0.30850000000E-01 1.00000000000 3 d 9.1698776226 0.44928419082E-01 3.8464227235 0.15024177255 1.5399500000 -0.31869000000 1 d 3.3762700000 1.00000000000 1 d 0.68138000000 1.00000000000 1 d 0.26922000000 1.00000000000 1 d 0.10769000000 1.00000000000 1 d 0.43075000000E-01 1.00000000000 2 f 3.5253810000 0.12955054200 1.3309050000 0.27512146700 1 f 0.48203490000 1.00000000000 1 f 0.19281396000 1.00000000000 1 f 0.77125500000E-01 1.00000000000 1 g 0.52000000000 1.00000000000 1 g 0.22000000000 1.00000000000 * $ecp * y nce_ecp * ncore= 0 lmax= 3 lsomax= 4 # coefficient r^n exponent f -4.0019011 1 0.5829738 s-f 6.0000000 0 0.2310000 4.0019011 1 0.5829738 p-f 5.0000000 0 0.1410000 d-f 3.0000000 0 3.5132900 -2.7659134 1 0.4196892 4.0019011 1 0.5829738 * th gatchina * ncore= 60 lmax= 4 lsomax= 4 # coefficient r^n exponent g 40.1688625 1 369.8978299 -75.8400918 1 247.7655967 1119.1256179 2 201.1047072 -939.0212475 2 149.6430016 -158.9114783 2 46.4082035 54.3490910 2 33.2131211 -103.6155449 2 23.2792483 -21.4878949 2 12.0974369 -4.6231764 2 6.7154251 -0.4213014 2 3.7306700 -0.0035347 2 0.8740604 0.0012997 2 0.5314587 -0.0004241 2 0.3179054 -0.0000171 2 0.0663312 -0.0000030 2 0.0190364 0.0000005 2 0.0075742 s-g 10.0000000 0 185.6149913 1665.6899240 1 72.6961055 -3162.4093964 1 50.6204540 1544.8455643 1 24.4565158 16686.0356712 2 45.0670100 -22838.9890953 2 32.3639658 17122.9705699 2 23.4734928 -16493.0116439 2 17.0092082 11122.5206143 2 12.2600499 -5533.3540253 2 8.8074716 2410.7028178 2 6.3034875 -951.2552943 2 4.4810123 342.8842982 2 3.1537158 -112.5329044 2 2.1927606 32.7476657 2 1.5033497 -8.1584578 2 1.0158387 1.6382610 2 0.6773387 -0.2396255 2 0.4466685 0.0179686 2 0.2906293 p-g 9.0000000 0 33.6223842 -10.4601943 1 108.6498486 32.0830066 1 63.4425062 50.9637244 1 37.5250819 -145.7224291 1 23.8235078 119.5147818 1 14.2239613 1296.8254441 2 17.2497787 -2669.8125901 2 12.1926689 2764.0417149 2 8.7994523 -1592.8038416 2 6.4045302 655.5382879 2 4.5979338 -209.3159925 2 3.2347665 52.2880878 2 2.2306039 -8.9660732 2 1.4870307 0.8286893 2 0.7071097 -0.2886767 2 0.3868824 0.1169487 2 0.2269165 -0.0393963 2 0.1375627 0.0089929 2 0.0846183 -0.0009938 2 0.0521002 d-g 7.0000000 0 47.0650006 44.8594927 1 44.6652085 283.8219406 2 21.4155025 180.1522228 2 5.6703091 -103.0854171 2 4.0517413 31.9011410 2 2.6438191 -9.7884334 2 1.6754047 3.0761092 2 1.1196517 -0.6618045 2 0.7541756 0.0727947 2 0.5018691 f-g 4.0000000 0 43.5950107 48.5573039 1 27.4891244 142.2668629 2 10.7795340 17.9345386 2 2.0985194 -15.5961935 2 1.4899767 6.0455554 2 1.0503853 -1.1084923 2 0.7271426 0.0730222 2 0.4904562 * p-SpinOrbit 15.8595376 1 108.6498486 -57.9282704 1 63.4425062 188.4899443 1 37.5250819 -296.3192188 1 23.8235078 151.0903489 1 14.2239613 734.5281508 2 17.2497787 -1107.6542835 2 12.1926689 351.4271768 2 8.7994523 178.4499234 2 6.4045302 -214.5873572 2 4.5979338 110.0750755 2 3.2347665 -36.8370145 2 2.2306039 7.6451190 2 1.4870307 -0.8526045 2 0.7071097 0.3208158 2 0.3868824 -0.1357478 2 0.2269165 d-SpinOrbit 0.1764443 1 44.6652085 1.0370296 2 21.4155025 -4.2201022 2 5.6703091 7.6315424 2 4.0517413 -3.5468606 2 2.6438191 1.1932506 2 1.6754047 -0.3328202 2 1.1196517 f-SpinOrbit 0.0267314 1 27.4891244 -0.2217784 2 10.7795340 0.1504416 2 2.0985194 0.0907211 2 1.4899767 -0.1559606 2 1.0503853 g-SpinOrbit -0.2918229 1 369.8978299 1.0042864 1 247.7655967 -31.2916505 2 201.1047072 34.8567297 2 149.6430016 -2.4226615 2 46.4082035 3.4632146 2 33.2131211 -0.9264684 2 23.2792483 0.0991745 2 12.0974369 * u gatchina * ncore= 60 lmax= 4 lsomax= 4 # coefficient r^n exponent g -28.6474211 1 360.6315501 97.2229930 2 2065.1319791 396.1667081 2 508.2356837 -172.7361222 2 342.5407931 -501.7576345 2 76.2734127 348.6201928 2 54.4091275 -242.6459140 2 38.5895164 -49.9197037 2 16.1482008 -5.1639549 2 7.0241347 -0.1231614 2 2.5168146 0.0299220 2 1.5729067 s-g 10.0000000 0 0.2317014 46.1167426 1 242.9179564 -173.7542231 1 162.5245118 493.8218590 1 109.5811897 -827.2746945 1 72.9920099 502.7935918 1 46.2987912 3762.4795369 2 56.2044681 -8139.2241435 2 39.0324609 8135.6423736 2 27.1031496 -6569.5842187 2 18.5951171 4267.3257822 2 12.6071089 -2016.3106358 2 8.5269479 862.7465992 2 5.7930345 -400.0420116 2 3.9349845 150.2081102 2 2.6583923 -71.2647547 2 1.7884928 18.8787657 2 1.1878188 -11.4961707 2 0.7872487 0.2949813 2 0.5067915 -2.2271452 2 0.3320637 -0.1339427 2 0.2133601 p-g 9.0000000 0 0.1108945 39.4309116 1 91.3099940 -130.5646063 2 231.9471944 -435.0767791 2 78.8932945 1120.4935516 2 52.4118697 -1408.4502278 2 34.1047583 2252.0359673 2 21.1479946 -2905.1595725 2 14.3214141 2312.9575596 2 10.3771599 -798.8781182 2 7.3390750 136.9515924 2 4.5720582 -56.7008657 2 2.7813582 9.6140412 2 1.6844314 -11.8455116 2 1.0904782 -3.0140609 2 0.4263913 -0.7627218 2 0.2501561 -0.8519542 2 0.1546248 -0.0257598 2 0.0713216 d-g 7.0000000 0 0.2070300 21.4172829 1 47.0297746 82.5946559 1 13.1741491 -65.2142326 1 9.4166254 246.1504949 2 5.6964033 -216.9610435 2 4.1009250 85.1412726 2 2.8395783 -34.2599681 2 1.9677783 -4.0627396 2 0.6161015 -1.2069643 2 0.2724941 f-g 4.0000000 0 43.3008231 86.2544624 1 24.7220580 -46.1883775 1 13.3510006 331.7471942 2 10.6377188 -132.9225344 2 7.2479315 47.5341669 2 3.8739579 -12.2846347 2 2.1789370 3.6541426 2 1.4699517 -0.4392883 2 1.0032835 * p-SpinOrbit 1.2868392 1 91.3099940 34.1009349 2 231.9471944 -239.4493396 2 78.8932945 576.4490984 2 52.4118697 -734.4257453 2 34.1047583 726.3420204 2 21.1479946 -407.8106926 2 14.3214141 -116.5007720 2 10.3771599 258.1707786 2 7.3390750 -99.6080025 2 4.5720582 33.6963726 2 2.7813582 -11.1890792 2 1.6844314 3.0042646 2 1.0904782 -0.4030993 2 0.4263913 0.2355627 2 0.2501561 -0.0875784 2 0.1546248 0.0189056 2 0.0713216 d-SpinOrbit 0.0497389 1 47.0297746 1.0245094 1 13.1741491 -0.8747445 1 9.4166254 -3.0521339 2 5.6964033 7.6741489 2 4.1009250 -3.8327992 2 2.8395783 0.7959032 2 1.9677783 -0.0123201 2 0.6161015 f-SpinOrbit -0.1513278 1 24.7220580 0.1586832 1 13.3510006 0.7837965 2 10.6377188 -1.8085173 2 7.2479315 1.0413729 2 3.8739579 -0.2541414 2 2.1789370 0.0618124 2 1.4699517 g-SpinOrbit 0.4269918 1 360.6315501 -3.7801783 2 2065.1319791 -0.3206297 2 508.2356837 -3.5000536 2 342.5407931 14.5846447 2 76.2734127 -10.2415962 2 54.4091275 4.0096898 2 38.5895164 -0.1225279 2 16.1482008 0.0362249 2 7.0241347 -0.0112393 2 2.5168146 0.0085247 2 1.5729067 * $end