
 Atom:                                 Tl
 Inner core shells (excluded
 from calculations with GRECP):        1s,2s,2p,3s,3p,3d,4s,4p,4d,4f
 Valence and outercore shells (used
 for the generation of GRECP):         5s,5p,5d,6s,6p,6d,5f,5g
 Generator state:                      [...] 6s1 6p1 6d1
 Details:                              N.S.Mosyagin, A.V.Titov, and Z.Latajka,
                                       Int.J.Quant.Chem. 63, 1107 (1997).
 Contact:                              Mosyagin@pnpi.spb.ru
                                          Titov@pnpi.spb.ru
 Note: It should be taken into account that the spinor representation should
       be used sooner for precise calculations with those potentials (see
       report of Anatoli Titov in the REHE newsletter). Some additional
       efforts should be done yet to receive flexible enough basis sets in
       the valence region - we only started to solve this problem in respect
       to our pseudopotentials.



               Gaussian expansions of Generalized Relativistic
               Effective Core Potential components for Tl.

------------------------------------------------------------------------------------------

           Ni          Ai                       Ci                       Ci

------------------------------------------------------------------------------------------

                                            6s-5g AREP

           0   0.666557076871656         10.1571605131172
           1    96.6147085983239         41.4139320200508
           2    152.039403472070        -971.024411037828
           2    102.238252576902         2168.18001716880
           2    69.0731690428899        -3493.50528393178
           2    46.1091330702257         4260.84612798056
           2    30.1437687629214        -4154.56532822330
           2    19.4766738547136         3784.06205989121
           2    12.4817922489843        -2820.78124275545
           2    7.92991256349497         1674.98258250456
           2    5.03239333989444        -696.793181310015
           2    3.24562847779353         256.623355618890
           2    2.14309458872381        -111.940440376261
           2    1.42951042177086         26.4119138196703
           2   0.958535778203576        -11.4931625258050

                                            6p-5g AREP               6p-5g ESOP

           0    63.2699409349236         9.15716051311719        0.000000000000000
           1    164.913461487070        -13.8381824957824         5.22240026836475
           1    23.9981915819329         63.5306269545706        -6.09770653867464
           2    31.0096319326415         313.780904190506         199.049484628570
           2    20.9278654364706        -566.325704972276        -350.812727932829
           2    13.4239380117222         902.565109605943         415.578709426381
           2    8.54535702187084        -986.716614731803        -327.462045515541
           2    6.06183755425567         989.889694676485         64.7277036691162
           2    4.39369097775780        -422.118909419374         111.215522467241
           2    2.99158572292361         100.224500182296        -67.5552140174213
           2    1.93865576274600        -18.3092255663335         21.1472426207424
           2    1.27894037908462         2.66854274798582        -4.29421158932988
           2   0.532478812132092       -0.997626824397007D-001   0.211030197917374
           2   0.213634642552188        0.101404048206594D-001  -0.265909360817506D-001
           2   0.107689811927020       -0.155059693235530D-002   0.430036219449924D-002

                                            6d-5g AREP               6d-5g ESOP

           0   0.748941838262117D-001    7.15716051311719        0.000000000000000
           1    165.536868388599        -13.0502655438736       -0.444308100225341
           1    111.850077285888        -10.5030652874889         2.62361378502354
           1    43.3504320254216         73.1320477006352        -2.82683804826719
           2    60.2529292106436        -327.787873875927         13.0707267859039
           2    10.6328517591842         163.955759345082         13.9115229736465
           2    6.62953343100935        -119.061125846712        -20.4394850569122
           2    3.46706968298494         121.702327615799         7.83439569302922
           2    2.46475359898827        -85.0901443882715         1.81193958971039
           2    1.65226225714444         15.5137878096328        -2.19028306353953
           2   0.902417073052555        -8.01604549046863        0.420156872925723
           2   0.332147639687958        -2.13849337738584       -0.441801906561999D-001
           2   0.144141202776888       -0.777015781571602        0.137927950015250D-001
           2   0.817214436008598D-001  -0.174885130606404       -0.444775586091255D-002
           2   0.359999769405823D-001   0.723846691674159D-003   0.377593599330393D-003

                                            5f-5g AREP               5f-5g ESOP

           0    25.2213345440826         4.15716051311719        0.000000000000000
           1    6.04052022481125         57.8105196876352        0.347275843113462D-002
           2    21.6172420012361        -26.8638539979333        0.530251047966691
           2    13.8976218947852         24.5686456684014        -1.17332865900879
           2    7.88344193459708        -47.1719439992904         1.64514073077372
           2    4.65027679554841        -124.012214344622       -0.922814554936907
           2    3.26173552961939         250.121244978529        0.106775185516069
           2    2.32567984649961        -254.385473430657        0.968934080091655D-001
           2    1.64587909083811         171.333606329358       -0.640517961806979
           2   0.948452959656316        -49.6142472988597        0.542437951175681
           2   0.541246472975580         12.7867479241875       -0.173597889586132
           2   0.347909994879076        -3.27747878456398        0.477744011683390D-001
           2   0.236226367554631        0.440081319083019       -0.635886735996910D-002

                                            5g AREP               5g ESOP

           0    1.31913378326612       -0.157160513117189        0.000000000000000
           1    18080.0048677810        -1.44632710834076        -3.31487144028404
           1    2398.94480981292        -2.50788617047914        -4.17311858016784
           1    414.519707483993        -1.62481967958271        -28.2609850578919
           1    273.342957982109        -11.9994159648658         56.8365300515513
           1    172.253464841599         21.0906942773406        -79.4951290766809
           1    103.052457808258        -15.1850144680796         47.2604108950633
           1    71.0691442018408        -7.45514192649206        -15.0414439409482
           1    28.6947999457346        -4.49008532625240         1.81912687673253
           1    11.4709931317019        -16.6635215851264       -0.322789604141206
           1    6.07001187341367        -3.49850915821475        0.233532335073332
           1    3.41336595673206        -2.22200628424100       -0.794167962606954D-001
           1   0.569298159545906D-001  -0.228660304274723D-003   0.149114744649660D-003

                                           5s1/2-6s1/2

           1    83.3366002203719        -195.435925728151
           2    87.5561031607808         6341.82516250216
           2    60.8069188860106        -9286.20983101892
           2    42.7298818456965         10549.1534086733
           2    30.0395435335657        -8837.82283987728
           2    20.6112152873871         5590.91519817593
           2    13.5963744454198        -2703.34317591295
           2    8.70041387878685         940.809465070184
           2    5.46471186964214        -275.835509311692
           2    3.39678158470843         86.5114861200413
           2    2.19503668557738        -26.1253494729627
           2    1.45068846343463         4.52589006348638

                                           5p1/2-6p1/2              5p3/2-6p3/2

           1    58.0175402609692         196.798916359292         250.553105409422
           2    94.2075151674331        -3708.78468635882        -4843.23863059845
           2    64.0350375972669         3136.77935164493         4298.00862478324
           2    44.1134834357080        -3881.57175398748        -5437.29692675728
           2    30.5013022551516         2857.29475465328         4241.03801582328
           2    20.9011157666506        -1731.92170885630        -2822.52613343939
           2    14.0193934018992         872.255885241677         1675.07691164445
           2    9.47354571501625        -310.104750590397        -865.871932303045
           2    6.75347321100286        -15.7308787315547         266.548343594662
           2    4.87418210913742         82.2104599590728        -5.63104816799021
           2    3.45312681389570        -34.1308002334176        -17.7992792197617
           2    2.40857870675394         5.55339441637936         3.91428636464694

                                           5d3/2-6d3/2              5d5/2-6d5/2

           1    131.923448255777        -59.1258469848440        -65.1037436983791
           2    111.598176496687         1474.76437807520         1627.79973052319
           2    75.0872894270288        -1682.58348743400        -1864.00637759998
           2    51.4437581970617         1574.83590014096         1752.34867493260
           2    35.5974608442549        -1260.69133155285        -1410.96223036473
           2    24.6897553740367         884.808576649287         997.343770385542
           2    16.9917642308012        -547.258738061709        -622.166605148478
           2    11.4666516165518         295.209165292810         338.498880920798
           2    7.55906374616168        -134.409244440577        -154.841226818680
           2    5.01653378827094         44.6576109765948         51.1232230913947
           2    3.46572101093461        -9.80618188601093        -11.0629072178321
           2    2.40165486143648         1.06779241997320         1.18185077058862

------------------------------------------------------------------------------------------



              Gaussian expansions of outercore pseudospinors for Tl.

------------------------------------------------------------------------------

          Ai                       Ci                       Ci

------------------------------------------------------------------------------

                                   5s1/2

    27.6028110970239        0.169306262029317
    18.7508839702909       -0.498031631239503
    10.6945853339397        0.815387540204108
    5.61518548245107        -1.13856911407914
    1.60984216601600         1.04975562665193
   0.689332212687433        0.413085064571325

                                   5p3/2                    5p1/2

    4.24473023657742        0.645416297330266         1.14121083259076
    3.50226373728317       -0.555805169725195        -1.21604659914106
    1.30732041112413       -0.779361289840096       -0.708589103313701
   0.520839536507695       -0.266719459533167       -0.168416288051722

                                   5d5/2                    5d3/2

    9.42582208035449       -0.230637729626401D-001  -0.222109559240337D-001
    1.66644986511299        0.459373155929182        0.508752816341330
   0.659959664428734        0.516738623497754        0.488885646282515
   0.244750353279276        0.183200027275040        0.156475534056061

------------------------------------------------------------------------------

