############################################################################ small (60e) core semilocal relativistic PP for Tl optimized for the "valence" (5d6s6p) shells Aces II/CFOUR format is assumed the same definition of effective SO operator is used by Columbus, NWChem, Gaussian codes ############################################################################ * tl gatchina * ncore= 60 lmax= 4 lsomax= 4 # coefficient r^n exponent g -0.157160513117189 0 1.31913378326612 -1.44632710834076 1 18080.0048677810 -2.50788617047914 1 2398.94480981292 -1.62481967958271 1 414.519707483993 -11.9994159648658 1 273.342957982109 21.0906942773406 1 172.253464841599 -15.1850144680796 1 103.052457808258 -7.45514192649206 1 71.0691442018408 -4.49008532625240 1 28.6947999457346 -16.6635215851264 1 11.4709931317019 -3.49850915821475 1 6.07001187341367 -2.22200628424100 1 3.41336595673206 -0.228660304274723D-003 1 0.569298159545906D-001 s-g 10.1571605131172 0 0.666557076871656 41.4139320200508 1 96.6147085983239 -971.024411037828 2 152.039403472070 2168.18001716880 2 102.238252576902 -3493.50528393178 2 69.0731690428899 4260.84612798056 2 46.1091330702257 -4154.56532822330 2 30.1437687629214 3784.06205989121 2 19.4766738547136 -2820.78124275545 2 12.4817922489843 1674.98258250456 2 7.92991256349497 -696.793181310015 2 5.03239333989444 256.623355618890 2 3.24562847779353 -111.940440376261 2 2.14309458872381 26.4119138196703 2 1.42951042177086 -11.4931625258050 2 0.958535778203576 p-g 9.15716051311719 0 63.2699409349236 -13.8381824957824 1 164.913461487070 63.5306269545706 1 23.9981915819329 313.780904190506 2 31.0096319326415 -566.325704972276 2 20.9278654364706 902.565109605943 2 13.4239380117222 -986.716614731803 2 8.54535702187084 989.889694676485 2 6.06183755425567 -422.118909419374 2 4.39369097775780 100.224500182296 2 2.99158572292361 -18.3092255663335 2 1.93865576274600 2.66854274798582 2 1.27894037908462 -0.997626824397007D-001 2 0.532478812132092 0.101404048206594D-001 2 0.213634642552188 -0.155059693235530D-002 2 0.107689811927020 d-g 7.15716051311719 0 0.748941838262117D-001 -13.0502655438736 1 165.536868388599 -10.5030652874889 1 111.850077285888 73.1320477006352 1 43.3504320254216 -327.787873875927 2 60.2529292106436 163.955759345082 2 10.6328517591842 -119.061125846712 2 6.62953343100935 121.702327615799 2 3.46706968298494 -85.0901443882715 2 2.46475359898827 15.5137878096328 2 1.65226225714444 -8.01604549046863 2 0.902417073052555 -2.13849337738584 2 0.332147639687958 -0.777015781571602 2 0.144141202776888 -0.174885130606404 2 0.817214436008598D-001 0.723846691674159D-003 2 0.359999769405823D-001 -62.71258501296506 1 131.9234482558 1566.58558954399405 2 111.5981764967 -1791.43722153358794 2 75.0872894270 1681.34356501594380 2 51.4437581971 -1350.85387083997784 2 35.5974608443 952.32969289104005 2 24.6897553740 -592.20345831377040 2 16.9917642308 321.18299466960281 2 11.4666516166 -146.66843386743881 2 7.5590637462 48.53697824547474 2 5.0165337883 -10.56021708510363 2 3.4657210109 1.13622743034245 2 2.4016548614 f-g 4.15716051311719 0 25.2213345440826 57.8105196876352 1 6.04052022481125 -26.8638539979333 2 21.6172420012361 24.5686456684014 2 13.8976218947852 -47.1719439992904 2 7.88344193459708 -124.012214344622 2 4.65027679554841 250.121244978529 2 3.26173552961939 -254.385473430657 2 2.32567984649961 171.333606329358 2 1.64587909083811 -49.6142472988597 2 0.948452959656316 12.7867479241875 2 0.541246472975580 -3.27747878456398 2 0.347909994879076 0.440081319083019 2 0.236226367554631 * p-SpinOrbit 3.48160017890983 1 164.9134614871 -4.06513769244976 1 23.9981915819 132.69965641904668 2 31.0096319326 -233.87515195521931 2 20.9278654365 277.05247295092067 2 13.4239380117 -218.30803034369399 2 8.5453570219 43.15180244607746 2 6.0618375543 74.14368164482734 2 4.3936909778 -45.03680934494754 2 2.9915857229 14.09816174716160 2 1.9386557627 -2.86280772621992 2 1.2789403791 0.14068679861158 2 0.5324788121 -0.01772729072117 2 0.2136346426 0.00286690812967 2 0.1076898119 d-SpinOrbit -0.17772324009014 1 165.5368683886 1.04944551400942 1 111.8500772859 -1.13073521930688 1 43.3504320254 5.22829071436156 2 60.2529292106 5.56460918945860 2 10.6328517592 -8.17579402276488 2 6.6295334310 3.13375827721169 2 3.4670696830 0.72477583588416 2 2.4647535990 -0.87611322541581 2 1.6522622571 0.16806274917029 2 0.9024170731 -0.01767207626248 2 0.3321476397 0.00551711800061 2 0.1441412028 -0.00177910234437 2 0.0817214436 0.00015103743973 2 0.0359999769 -2.39115868541404 1 131.9234482558 61.21414097919596 2 111.5981764967 -72.56915606639195 2 75.0872894270 71.00510991665605 2 51.4437581971 -60.10835952475200 2 35.5974608443 45.01407749450200 2 24.6897553740 -29.96314683470759 2 16.9917642308 17.31588625119521 2 11.4666516166 -8.17279295124121 2 7.5590637462 2.58624484591996 2 5.0165337883 -0.50269013272847 2 3.4657210109 0.04562334024617 2 2.4016548614 f-SpinOrbit 0.00099221669461 1 6.0405202248 0.15150029941905 2 21.6172420012 -0.33523675971680 2 13.8976218948 0.47004020879249 2 7.8834419346 -0.26366130141054 2 4.6502767955 0.03050719586173 2 3.2617355296 0.02768383085976 2 2.3256798465 -0.18300513194485 2 1.6458790908 0.15498227176448 2 0.9484529597 -0.04959939702461 2 0.5412464730 0.01364982890524 2 0.3479099949 -0.00181681924571 2 0.2362263676 g-SpinOrbit -0.73663809784090 1 18080.0048677810 -0.92735968448174 1 2398.9448098129 -6.28021890175376 1 414.5197074840 12.63034001145584 1 273.3429579821 -17.66558423926242 1 172.2534648416 10.50231353223629 1 103.0524578083 -3.34254309798849 1 71.0691442018 0.40425041705167 1 28.6947999457 -0.07173102314249 1 11.4709931317 0.05189607446074 1 6.0700118734 -0.01764817694682 1 3.4133659567 0.00003313660992 1 0.0569298160 * ############################################################################ correlation consistent basis sets for Tl to be used with the scalar (spin-averaged) version of small(60e)-core semilocal relativistic PP optimized for the "valence" (5d6s6p) shells (see above) 13 outer-shell electrons are supposed to be correlated Aces II/CFOUR format is assumed. ############################################################################ TL:TlGVTZ Tl VTZ+D, to be used with Gatchina valence+5d scalar relativistic PP 5 0 1 2 3 4 5 5 4 3 1 8 8 7 3 1 9.6025 6.8589 4.8992 3.4952 1.0767 .27735 .12677 .05720 -0.17933886 0.01865510 0.00000 -0.4442107 1.7317009 1.68557814 -0.47812299 0.00000 2.9020422 -9.5300388 -3.72775585 1.32640590 0.00000 -6.3206420 19.3985635 1.96598271 -0.78833503 0.00000 4.2825284 -13.9634715 0.99331649 -0.67062697 0.00000 0.5573714 2.8769038 0.07696812 0.28378753 0.00000 -2.5563963 0.1615040 -0.02711296 0.68028088 0.00000 1.4663535 -2.4939332 0.00699444 0.27009895 1.00000 0.4407797 1.9363416 6.8447 4.9524 2.6443 1.1439 .47881 .19086 .075106 .029554 0.10970228 0.02017845 0.00000 -0.0789988 0.2956402 -0.52049489 -0.12434163 0.00000 0.4264321 -1.1493686 0.51372229 0.14657491 0.00000 -0.5463383 1.8024426 0.66880641 0.21083531 0.00000 -0.7152886 -0.3136642 0.17754972 0.01468264 0.00000 0.9972442 -1.7023684 0.00021006 -0.33363953 0.00000 0.5700488 1.9613415 0.00350208 -0.54388731 0.00000 -0.5897594 -0.5117006 -0.00091573 -0.26953502 1.00000 -0.3021835 -0.4269447 12.089 3.7347 2.2113 1.0898 .52910 .23866 .09080 -0.01339484 0.00000 0.0176886 0.0235110 -0.06248938 0.00000 0.0891187 0.1375841 0.30195060 0.00000 -0.5317512 -0.9580228 0.42124956 0.00000 -0.4085882 0.1567613 0.33917709 0.00000 0.3616091 1.0540134 0.14419677 0.00000 0.5804770 -0.4697577 0.01468441 1.00000 0.1892464 -0.6120623 1.6805 .86108 .29180 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.4819 1.0000000 TL:TlGVQZ Tl, to be used with Gatchina valence+d scalar relativistic PP 6 0 1 2 3 4 5 6 6 5 4 3 1 9 10 8 4 3 1 9.7839 6.9885 4.9918 3.5656 1.1606 .46635 .22952 .10407 .046125 -0.19001919 -0.02454839 0.00000 0.1435056 0.7887750 0.8145686 1.66906481 0.48027949 0.00000 -1.4898973 -5.0376582 -7.0100488 -3.56347963 -1.27073954 0.00000 3.7455818 11.1956471 19.3626388 1.77283099 0.70925914 0.00000 -2.4140326 -8.1630848 -17.3430113 0.97859282 0.63796797 0.00000 -1.5311637 -0.0413414 7.8504295 0.13528449 0.09503568 0.00000 1.9745056 4.5625387 -6.8053723 -0.01061376 -0.51663063 0.00000 0.5460113 -5.3294545 2.9920501 0.00330898 -0.59050026 0.00000 -0.9285908 1.5805796 0.9928517 -0.00063596 -0.16492011 1.00000 -0.3849264 0.5359712 -1.2246479 17.692 6.3639 4.5457 3.2466 1.3023 .59801 .30034 .12978 .056435 .024493 0.00061116 0.00043258 0.00000 -0.0005594 -0.0066775 0.0217888 0.12119948 0.01984338 0.00000 -0.0883857 0.3989984 -1.0522880 -0.80292973 -0.19384836 0.00000 0.6850778 -2.0055673 4.9013458 0.68178295 0.18641449 0.00000 -0.6758846 2.1745994 -5.9865834 0.67564027 0.20545706 0.00000 -0.7788493 0.6764022 2.8690668 0.25300261 0.08320680 0.00000 0.4419603 -2.4926018 -0.0684971 0.01781068 -0.14831705 0.00000 0.9431695 1.2974200 -2.4105348 0.00614977 -0.41176122 0.00000 -0.0509687 0.8239700 2.5262000 -0.00160497 -0.45980807 0.00000 -0.5368324 -0.6563540 -0.9187805 0.00054608 -0.16228868 1.00000 -0.1807924 -0.2524835 -0.2480091 12.005 3.7743 2.1181 1.0043 .48733 .27632 .15227 .06770 -0.01361609 0.00000 -0.0178868 0.0238381 -0.0603341 -0.05450441 0.00000 -0.0794380 0.1145293 0.0609813 0.32813241 0.00000 0.5843628 -1.0016887 1.4445961 0.44317540 0.00000 0.3473759 0.3637558 -2.3019190 0.28577950 0.00000 -0.3869555 0.9628193 0.9758869 0.10569994 0.00000 -0.3694885 -0.2827017 0.7151702 0.04778426 0.00000 -0.2939891 -0.5329420 -0.3506763 0.00263973 1.00000 -0.0773238 -0.3245891 -0.5651443 1.8708 1.0845 0.42630 0.16900 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 2.6393 1.1146 0.3693 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.5366 1.0000000 ########################################################################### RDFT uncontracted basis set for Tl to be used with the full (spin-dependent) or scalar version of small (60e) core semilocal relativistic PP optimized for the "valence" (5d6s6p) shells (see above) ########################################################################### s p d f 9.60250 6.84471 12.0900 1.68049 6.85893 4.95244 3.73474 0.86108 4.89924 2.64431 2.21126 0.29180 3.49520 1.14393 1.08975 1.07669 0.47881 0.52910 0.27735 0.19086 0.23866 0.12677 0.075106 0.09080 0.05720 0.029554 ##########################################################################