# bases for f(n-1) ECPs [Theor. Chim. Acta 75, 173 (1989)] ECPs available from https://www.tc.uni-koeln.de/PP/clickpse.en.html # bases are optimized for the s2d1 state at ROHF level; f functions are interpolated from Theor. Chem. Acc. 126, 117 (2009) # M. Lukanowski, F. Weigend, manuscript in preparation * la lcecp-1-TZVP # la (9s8p5d2f) / [6s4p3d2f] {411111/4211/311/11} * 4 s 63.864779023 0.60540168769E-03 17.902849835 0.11045753215E-02 7.1557675558 -0.39463206103E-01 3.5657641010 0.42702922246 1 s 2.2607957420 1.0000000000 1 s 0.48370757423 1.0000000000 1 s 0.22994494416 1.0000000000 1 s 0.55862778216E-01 1.0000000000 1 s 0.22880457888E-01 1.0000000000 4 p 20.588589267 0.82283717125E-03 7.6900035967 -0.10507314083E-01 4.0826885418 0.99399166634E-01 2.2676719740 -0.29416391577 2 p 0.61535655867 1.0111652820 0.30091193143 0.98869814605 1 p 0.13789795303 1.0000000000 1 p 0.38464309352E-01 1.0000000000 3 d 1.3711973377 -0.10688850714 0.77060387788 0.21163263979 0.30928785000 0.45115648007 1 d 0.12668803845 1.0000000000 1 d 0.49019240952E-01 1.0000000000 1 f 0.82138400000 1.0000000000 1 f 0.29525300000 1.0000000000 * ce lcecp-1-TZVP # ce (9s8p5d2f) / [6s4p3d2f] {411111/4211/311/11} * 4 s 57.732771399 0.65974361681E-03 19.514407934 0.89004993679E-03 7.5773318382 -0.41449780107E-01 3.8218363512 0.42688718438 1 s 2.3637886742 1.0000000000 1 s 0.50461229663 1.0000000000 1 s 0.23906807850 1.0000000000 1 s 0.57378464692E-01 1.0000000000 1 s 0.23413442153E-01 1.0000000000 4 p 19.205643821 0.91758005989E-03 8.1036745693 -0.10699281867E-01 4.3127130736 0.99518746045E-01 2.3978818419 -0.29389991710 2 p 0.64995768299 0.99364679161 0.31763179414 1.0063115255 1 p 0.14540670995 1.0000000000 1 p 0.40599047410E-01 1.0000000000 3 d 1.4879717238 -0.92840135170E-01 0.79683615085 0.20331174230 0.32322243721 0.44470243479 1 d 0.13170292973 1.0000000000 1 d 0.50516339833E-01 1.0000000000 1 f 0.85188700000 1.0000000000 1 f 0.32041900000 1.0000000000 * pr lcecp-1-TZVP # pr (9s8p5d2f) / [6s4p3d2f] {411111/4211/311/11} * 4 s 29.816069324 -0.89180920206E-04 21.166653138 0.38272921102E-02 9.0081480723 -0.41246744060E-01 4.2392154015 0.35771383679 1 s 2.4241845947 1.0000000000 1 s 0.53433804194 1.0000000000 1 s 0.25402869128 1.0000000000 1 s 0.58750331139E-01 1.0000000000 1 s 0.23943357104E-01 1.0000000000 4 p 16.564476747 0.84759630880E-03 7.9529419731 -0.10455162210E-01 4.4233492341 0.99298780032E-01 2.4946852254 -0.29431394490 2 p 0.73046985081 0.86756674483 0.36876667442 1.1169106818 1 p 0.17024053688 1.0000000000 1 p 0.50095330022E-01 1.0000000000 3 d 1.6236670955 -0.79428546412E-01 0.80699533694 0.20078239067 0.33101487572 0.44068002536 1 d 0.13452470163 1.0000000000 1 d 0.51298503030E-01 1.0000000000 1 f 0.85188700000 1.0000000000 1 f 0.32041900000 1.0000000000 * nd lcecp-1-TZVP # nd (9s8p5d2f) / [6s4p3d2f] {411111/4211/311/11} * 4 s 27.763855481 -0.47425674935E-03 24.134743379 0.33878701606E-02 9.2665348546 -0.43685546953E-01 4.3760727574 0.42298961855 1 s 2.5983493665 1.0000000000 1 s 0.55342477699 1.0000000000 1 s 0.26108203546 1.0000000000 1 s 0.60814203933E-01 1.0000000000 1 s 0.24619092767E-01 1.0000000000 4 p 19.443514810 0.93330575892E-03 8.8689560924 -0.10728737034E-01 4.7726721487 0.99374679398E-01 2.6630476779 -0.29336677298 2 p 0.72433715387 0.94928634025 0.35879388280 1.0482618507 1 p 0.16795780796 1.0000000000 1 p 0.54608884705E-01 1.0000000000 3 d 1.7242596801 -0.75107605717E-01 0.85330125778 0.19417965302 0.34885799385 0.43422320954 1 d 0.14037401203 1.0000000000 1 d 0.52873106884E-01 1.0000000000 1 f 0.86220500000 1.0000000000 1 f 0.32315800000 1.0000000000 * pm lcecp-1-TZVP # pm (9s8p5d2f) / [6s4p3d2f] {411111/4211/311/11} * 4 s 35.383914046 0.15598959103E-04 24.569476887 0.25998174846E-02 9.6058760699 -0.45030340637E-01 4.6078668362 0.43144020001 1 s 2.7437104259 1.0000000000 1 s 0.57271069098 1.0000000000 1 s 0.26808248232 1.0000000000 1 s 0.62758775387E-01 1.0000000000 1 s 0.25256848108E-01 1.0000000000 4 p 19.660271607 0.94836944219E-03 9.3394872970 -0.10746508606E-01 5.0251403397 0.99368198849E-01 2.8025170101 -0.29336314583 2 p 0.75861206032 0.93459492100 0.37243676843 1.0613713134 1 p 0.17096770996 1.0000000000 1 p 0.50510566032E-01 1.0000000000 3 d 1.8618737711 -0.66142585397E-01 0.87328021918 0.19166840460 0.35850558890 0.42925390965 1 d 0.14359214848 1.0000000000 1 d 0.53689060406E-01 1.0000000000 1 f 0.86248300000 1.0000000000 1 f 0.32129300000 1.0000000000 * sm lcecp-1-TZVP # sm (9s8p5d2f) / [6s4p3d2f] {411111/4211/311/11} * 4 s 37.145664287 0.13385971234E-03 25.368169880 0.25409081468E-02 10.216779829 -0.45788164251E-01 4.8685967188 0.43758465910 1 s 2.8826786703 1.0000000000 1 s 0.59607355877 1.0000000000 1 s 0.27852160387 1.0000000000 1 s 0.64495822101E-01 1.0000000000 1 s 0.25857756051E-01 1.0000000000 4 p 20.039579623 0.95072915997E-03 9.8566823430 -0.10746723002E-01 5.2962287476 0.99368143878E-01 2.9495187405 -0.29336321639 2 p 0.78803582181 0.93535242299 0.38217489886 1.0702663020 1 p 0.17197390469 1.0000000000 1 p 0.44741227869E-01 1.0000000000 3 d 2.0090735197 -0.58367247502E-01 0.88829265378 0.19202824467 0.36543002086 0.42557783483 1 d 0.14548852027 1.0000000000 1 d 0.54005822675E-01 1.0000000000 1 f 0.89259700000 1.0000000000 1 f 0.33084900000 1.0000000000 * eu lcecp-1-TZVP # eu (9s8p5d2f) / [6s4p3d2f] {411111/4211/311/11} * 4 s 34.846677897 0.10219369590E-02 27.048529555 0.11913213776E-02 10.884836755 -0.42400565227E-01 5.2262668302 0.40055102341 1 s 2.9776698362 1.0000000000 1 s 0.61984210700 1.0000000000 1 s 0.28940552156 1.0000000000 1 s 0.66120587896E-01 1.0000000000 1 s 0.26432815618E-01 1.0000000000 4 p 33.778015990 0.10746666174E-02 14.352595249 -0.69157410916E-02 5.8479813026 0.10407328347 2.9833910027 -0.41441223487 2 p 0.83643041905 0.90427967752 0.40345975394 1.0966403546 1 p 0.18027234924 1.0000000000 1 p 0.46435676918E-01 1.0000000000 3 d 2.1866773802 -0.49243138011E-01 0.89942817342 0.19420448526 0.37064451504 0.42192647155 1 d 0.14677017936 1.0000000000 1 d 0.54137917652E-01 1.0000000000 1 f 0.91528700000 1.0000000000 1 f 0.33269300000 1.0000000000 * gd lcecp-1-TZVP # gd (9s8p5d2f) / [6s4p3d2f] {411111/4211/311/11} * 4 s 38.065819271 0.65913677181E-03 22.184792246 0.23555350310E-02 11.393164980 -0.43999232242E-01 5.4713762850 0.39762999373 1 s 3.1790607778 1.0000000000 1 s 0.63993871371 1.0000000000 1 s 0.29435311227 1.0000000000 1 s 0.68826280495E-01 1.0000000000 1 s 0.27257576420E-01 1.0000000000 4 p 36.424317213 0.89706054909E-03 13.806682936 -0.63896425772E-02 6.1207357653 0.10335011637 3.1792850722 -0.41480315344 2 p 0.84590034316 0.92915703819 0.40335900243 1.0756697691 1 p 0.17869725595 1.0000000000 1 p 0.43768369641E-01 1.0000000000 3 d 2.4402128428 -0.30335642216E-01 0.90109978094 0.19837175954 0.37254934356 0.41769331268 1 d 0.14704901553 1.0000000000 1 d 0.54008723557E-01 1.0000000000 1 f 0.98368500000 1.0000000000 1 f 0.35716600000 1.0000000000 * tb lcecp-1-TZVP # tb (9s8p5d2f) / [6s4p3d2f] {411111/4211/311/11} * 4 s 40.333832878 0.12274726691E-02 26.752982055 0.80768975368E-03 12.194036601 -0.42292627261E-01 5.8489378874 0.40025278415 1 s 3.2720640831 1.0000000000 1 s 0.66730324910 1.0000000000 1 s 0.30924546034 1.0000000000 1 s 0.70067705568E-01 1.0000000000 1 s 0.27762265684E-01 1.0000000000 4 p 39.758681778 0.83110416803E-03 13.942746782 -0.61424201656E-02 6.4420335703 0.10300352741 3.3722338254 -0.41509711721 2 p 0.86776767593 0.94164695531 0.41055009999 1.0645575743 1 p 0.18143127871 1.0000000000 1 p 0.44587546979E-01 1.0000000000 3 d 2.6075843147 -0.29342538394E-01 0.93378947333 0.19789560630 0.38105114407 0.41725087511 1 d 0.14801128959 1.0000000000 1 d 0.53532783909E-01 1.0000000000 1 f 1.0132660000 1.0000000000 1 f 0.36508100000 1.0000000000 * dy lcecp-1-TZVP # dy (9s8p5d2f) / [6s4p3d2f] {411111/4211/311/11} * 4 s 42.039522958 0.19267097163E-02 18.100659230 -0.87342740858E-03 13.039591354 -0.41279953549E-01 6.2572988865 0.40647306865 1 s 3.3765707524 1.0000000000 1 s 0.69178753741 1.0000000000 1 s 0.32013414557 1.0000000000 1 s 0.71848395130E-01 1.0000000000 1 s 0.28384464287E-01 1.0000000000 4 p 41.972734598 0.78670841484E-03 13.917660437 -0.59457009603E-02 6.7311224620 0.10270273457 3.5555414202 -0.41533894142 2 p 0.90321607482 0.93305189756 0.42872081935 1.0721240758 1 p 0.19138003417 1.0000000000 1 p 0.52289337994E-01 1.0000000000 3 d 2.8364090549 -0.24549505777E-01 0.95784135316 0.19904322139 0.38836911079 0.41229318624 1 d 0.15035223573 1.0000000000 1 d 0.54185564514E-01 1.0000000000 1 f 1.0377460000 1.0000000000 1 f 0.36716500000 1.0000000000 * ho lcecp-1-TZVP # ho (9s8p5d2f) / [6s4p3d2f] {411111/4211/311/11} * 4 s 41.366233170 0.27604491279E-02 16.763685225 -0.40136357545E-02 14.458392963 -0.37057116927E-01 6.7116441958 0.40614136694 1 s 3.4774056194 1.0000000000 1 s 0.71724607315 1.0000000000 1 s 0.33110277512 1.0000000000 1 s 0.73689390385E-01 1.0000000000 1 s 0.29013015307E-01 1.0000000000 4 p 40.264189634 0.78561322985E-03 13.243541249 -0.59536510489E-02 6.9994754573 0.10270417955 3.7467137579 -0.41533860758 2 p 0.93673864182 0.92736352200 0.44336119439 1.0772016731 1 p 0.19745596463 1.0000000000 1 p 0.54002963528E-01 1.0000000000 3 d 3.0360072126 -0.23374291513E-01 0.99203732539 0.19788118114 0.39779225255 0.40921856488 1 d 0.15233627532 1.0000000000 1 d 0.54277692708E-01 1.0000000000 1 f 1.0730650000 1.0000000000 1 f 0.37740000000 1.0000000000 * er lcecp-1-TZVP # er (9s8p5d2f) / [6s4p3d2f] {411111/4211/311/11} * 4 s 38.065269306 0.51275207503E-02 18.135753575 -0.10641143486E-01 16.846883883 -0.28468494744E-01 7.1712675526 0.40482115229 1 s 3.5830906524 1.0000000000 1 s 0.74386875334 1.0000000000 1 s 0.34298856877 1.0000000000 1 s 0.75556697864E-01 1.0000000000 1 s 0.29674684060E-01 1.0000000000 4 p 44.533641855 0.76389302440E-03 12.668583462 -0.59207521659E-02 7.2973749933 0.10269752833 3.9535941169 -0.41536044234 2 p 0.96342834698 0.93220150717 0.45155303769 1.0728333300 1 p 0.19916727549 1.0000000000 1 p 0.51813337946E-01 1.0000000000 3 d 3.2148454534 -0.24148250497E-01 1.0334089353 0.19461633437 0.41022966910 0.40471986646 1 d 0.15540888218 1.0000000000 1 d 0.54684041031E-01 1.0000000000 1 f 1.1102730000 1.0000000000 1 f 0.38808200000 1.0000000000 * tm lcecp-1-TZVP # tm (9s8p5d2f) / [6s4p3d2f] {411111/4211/311/11} * 4 s 37.611504755 0.83225787245E-02 21.166525800 -0.19033133292E-01 19.412348059 -0.17884911925E-01 7.5798341321 0.40463645763 1 s 3.7099736488 1.0000000000 1 s 0.76802947715 1.0000000000 1 s 0.35242240785 1.0000000000 1 s 0.77597477473E-01 1.0000000000 1 s 0.30354109359E-01 1.0000000000 4 p 45.652350627 0.69521603819E-03 11.923103269 -0.55370262098E-02 7.5487987872 0.10212202329 4.1462031016 -0.41525637260 2 p 1.0047875604 0.92031879504 0.47261346579 1.0836438326 1 p 0.21028382917 1.0000000000 1 p 0.59593473102E-01 1.0000000000 3 d 3.5151898589 -0.17713573535E-01 1.0707940133 0.19234267576 0.42053137594 0.40056103676 1 d 0.15754633865 1.0000000000 1 d 0.54773162482E-01 1.0000000000 1 f 1.1517430000 1.0000000000 1 f 0.40078400000 1.0000000000 * yb lcecp-1-TZVP # yb (9s8p5d2f) / [6s4p3d2f] {411111/4211/311/11} * 4 s 38.980310756 0.14221522013E-01 26.373948359 -0.32543225887E-01 14.248841675 -0.34428797749E-03 7.7840898690 0.40132229256 1 s 3.8744796438 1.0000000000 1 s 0.79035049428 1.0000000000 1 s 0.36135022278 1.0000000000 1 s 0.79788595812E-01 1.0000000000 1 s 0.31079360000E-01 1.0000000000 4 p 54.301315594 0.76725539439E-03 11.100902367 -0.87804758139E-02 8.2786431270 0.94999039462E-01 4.2908832507 -0.42863242384 2 p 1.0351654372 0.92063596803 0.48165600896 1.0831089662 1 p 0.21119386036 1.0000000000 1 p 0.54795290601E-01 1.0000000000 3 d 3.6979927180 -0.20893060765E-01 1.1089131984 0.19078779810 0.42994646755 0.39742320904 1 d 0.15908102453 1.0000000000 1 d 0.54610561138E-01 1.0000000000 1 f 1.1983260000 1.0000000000 1 f 0.41814000000 1.0000000000 * lu lcecp-1-TZVP # lu (9s8p5d2f) / [6s4p3d2f] {411111/4211/311/11} * 4 s 40.883824190 0.17258662678E-01 27.779820125 -0.38645315738E-01 9.7131380125 0.10002864275E-01 8.5119139923 0.38802370076 1 s 3.9653033156 1.0000000000 1 s 0.82137709788 1.0000000000 1 s 0.37594982026 1.0000000000 1 s 0.81676957820E-01 1.0000000000 1 s 0.31775814404E-01 1.0000000000 4 p 56.714902481 0.96964336280E-03 20.524912681 -0.77768201557E-03 8.5357140387 0.85923200711E-01 4.4899206738 -0.44279410778 2 p 1.0676118697 0.92099412383 0.49112714468 1.0826517653 1 p 0.21250749794 1.0000000000 1 p 0.50677363582E-01 1.0000000000 3 d 3.9646561111 -0.19718415679E-01 1.1494558674 0.18845542585 0.44003928786 0.39351076652 1 d 0.16077765999 1.0000000000 1 d 0.54467426998E-01 1.0000000000 1 f 1.0055160000 1.0000000000 1 f 0.37082800000 1.0000000000 * $end