
 Atom:                                 Ba
 Inner core shells (excluded
 from calculations with GRECP):        1s,2s,2p,3s,3p,3d,4s,4p,4d
 Valence and outercore shells (used
 for the generation of GRECP):         5s,5p,6s,6p,5d,4f
 Generator state:                      [...] 6s1 6p1
 Details:                              M.G.Kozlov, A.V.Titov, N.S.Mosyagin, 
                                       and P.V.Souchko,
                                       Phys.Rev.A 56, R3326 (1997).
 Contact:                              Mosyagin@pnpi.spb.ru
                                       Titov@pnpi.spb.ru



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

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

           Ni          Ai                       Ci                       Ci

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

                                            6s-4f AREP

           0   4.520998089816606        6.073033488487082
           1   39.75799362100138       -23.14562343840327
           1   19.24308347548142       -3.033613978721311
           1   11.44951558513905        88.18084483927571
           2   19.65026987840405       -206.1393929774867
           2   7.964926790791515       -271.6474849652087
           2   5.478515167960799        397.2407810884991
           2   3.647948127806212       -321.3991465713539
           2   2.380554890491293        245.7689519731982
           2   1.613980092963255       -90.00200155451539
           2   1.143429062773691        24.02148677998021
           2  0.8067190924028312       -2.997013865374059

                                            6p-4f AREP               6p-4f ESOP

           0   55.21661342486797        5.073033488487082       0.0000000000000000
           1   20.42451847193363        126.6832144583565       -1.324625821473690
           1   6.892154337417670       -414.1590897763091        6.115636271214247
           1   1.658569469510265        338.6844085515076       -2.636739775174587
           2   9.847641093176659        698.5627047743043       -10.65412878732020
           2   2.711407682077989       -467.5038837064061        5.966784336153668
           2   1.362445660208607       -155.4799708377317       -3.481059184719240
           2  0.9551266569918954        37.55346000189941        6.931351431742096
           2  0.6235102332645245       -6.410010685464069       -3.469891443916678
           2  0.3835473316207068        1.002416239945243        1.140602433211240
           2  0.2460535032258170      -0.1736360154554288      -0.3042663036242849
           2  0.1588812716778649       0.1679801280176554E-001  0.3966209047322639E-001

                                            5d-4f AREP               5d-4f ESOP

           0   68.86764017730705        3.073033488487083       0.0000000000000000
           1   24.52796280095426        30.13191227255974       0.1574909851637709E-001
           1   6.709003684042378        39.59142471853156      -0.9734026564371194E-001
           1   1.477705859973893       -22.13485415224508       0.1610632011804574
           2   3.089433037472188        58.79741273831780       0.7568821877727104E-001
           2   1.169272754209979        32.22747473833900      -0.9067155488580702
           2  0.8358846342361884       -8.781752880771204       0.9033583218250046
           2  0.5946808977705624        1.165440003765567      -0.1609010641095086

                                            4f AREP                  4f ESOP

           0   2091.168245055696      -0.7303348848708288E-001  0.0000000000000000
           1   638.8313934482474       -4.477664016427478       -5.590538519382844
           1   131.9196479367092       -10.19657535097713        4.190322345452552
           1   30.65058773114446       -10.88545504122801       0.2220930548121875
           1   11.91574144019015       -5.505927470360125      -0.4184333432463792E-001
           1   4.172087533784626       -7.920680544562015       0.2523324731947468E-001
           1   1.849381299679774       -3.640249279724703       0.5940976177815643E-001
           1  0.8887062822490293      -0.8247057769187581      -0.4194896487399036E-001


                                           5s1/2-6s1/2

           2   11.96738039568693       -103.8139427817030
           2   8.367254779514502        218.2411120859936
           2   5.895657672802385       -251.2714788850412
           2   4.075298472932692        180.1299613923374
           2   2.699225877542357       -89.15772319534460
           2   1.884030641531318        19.98514553614408
           2   1.350643301984767        10.39014749294837
           2  0.9341353710231788       -8.783221090390331
           2  0.6083983408282838        2.741927755606131
           2  0.4035860247834696      -0.4184644097327912

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

           2   5.909158468766167        24.47612656154698        17.34816700165989
           2   4.172588711053055       -58.19071308310129       -47.46037978218788
           2   2.932450217855260        61.58130657460674        54.45773532514826
           2   1.970062886618773       -35.60950978702112       -35.98689868893966
           2   1.236201188915245        11.13469365216423        15.23298800118492
           2  0.8185236444708949      -0.5743654208835255       -5.114000006416969
           2  0.5604729536329186       -2.376166023549161       0.6656037053074535
           2  0.3631638574007645        1.739426372852546       0.4307158425185981
           2  0.2260441504450639      -0.6880922789793763      -0.2667820364806275
           2  0.1480364200697247       0.1501572866046228       0.6647129675612309E-001

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



              Gaussian expansions of outercore pseudospinors for Ba.

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

          Ai                       Ci                       Ci                       Ci                       Ci                           Ci                      Ci

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

                           5S from [...] 5p^6

    27.7095886885361        0.721916024491316D-003
    2.37436224377514        0.480454421106770
    1.58459961917528        -1.43625517007199
    1.04039029680406        0.575660948032320
   0.369273572900672        0.919264297036279
   0.174317577883250        0.270431697057522

                           6S from [...] 6s^2       6S from [...] 6s^1       6S from [...] 5p^5 6s^1  7S from [...] 7s^1       7S from [...] 5p^5 7s^1  8S from [...] 5p^5 8s^1

   2.810359264513638       0.9352598199931195E-001  0.1110850505139374       0.1492155955023973       0.6439101940612309E-001  0.9290022510270911E-001  0.6698474111378643E-001
   1.627603339567282      -0.3476804348819061      -0.4147240732507516      -0.5705372017820992      -0.2437786192402366      -0.3653275665950092      -0.2672682900990683
  0.9426170754823485       0.1023613082104411       0.1256968799154488       0.1841152413081928       0.7467483280761583E-001  0.1366916466341628       0.1167750325459320
  0.5459112361044438       0.1330256514519434       0.1560023229210498       0.2409720863086251       0.9432759874274685E-001  0.1205027587559331       0.5006363892725253E-001
  0.3161613400145352       0.3496083162479017       0.4156165469369149       0.6859568435039807       0.2506283410212223       0.5456936877045340       0.4721705465712099
  0.1831030143894357       0.2319997929982239       0.3261688824314198       0.3372957781776427       0.2958331777475815       0.3574122161239980       0.2535307809670093
  0.1060430534516223       0.3109092417564343E-001  0.2131513198849286E-001 -0.5228854978074478       0.3094209341067481E-001 -0.6381372892608392      -0.4956778261225828
  0.6141422205877362E-001 -0.3225238260995287      -0.6698690648251409      -0.8619314459867909      -0.8383653251695820       -1.877918931289390       -2.528214105360065
  0.3556769206768493E-001 -0.5108258269329048      -0.5664339503380236      -0.1514648929199752       -1.188940047811593       0.7682165837957374        2.152390452488006
  0.2059882347465039E-001 -0.3555335832041998      -0.9831472071962875E-001 -0.9944187094071773E-002  0.8581895047374987        1.304126640399293        3.068465827108484
  0.1192968966702556E-001 -0.6500910124137754E-001  0.1512110687912477E-002  0.3598604424806997E-002   1.040424117457655       0.6554301701917216E-001  -2.897189250027686
  0.6909010882426228E-002 -0.1767274080878768E-002 -0.4561920977217716E-003 -0.8255507657441442E-003  0.7311460805187578E-001  0.2989649339051365E-002 -0.3864014357455610

                    (5P1/2+5P3/2) from [...] 5p^6    (5P3/2-5P1/2) from [...] 5p^6

    3.96461901050988       -0.201623841207073D-001  -0.263323616577441
    2.59955590690778        0.938557727484509D-001    1.05741164564632
    1.72784321057114       -0.300490216145983       -0.882218970631563
   0.649810567342208        0.431179628981107        -1.11768951610785
   0.303650954536709        0.597195434090581        0.512950872275231
   0.141100873749021        0.168705169960752        0.661143001251764

                           6P from [...] 6s^1 6p^1  6P from [...] 6p^1       6P from [...] 5p^5 6p^1  7P from [...] 7p^1       7P from [...] 5p^5 7p^1

   1.444507365725985      -0.7322876942183963E-001 -0.9357100069369802E-001 -0.1398253136843439      -0.5987209896032756E-001 -0.9533208376270964E-001
  0.8114023674152049       0.7632799982331695E-001  0.9990904194412623E-001  0.1597921543624571       0.6540685927381606E-001  0.1135760932959792
  0.4557773933649076       0.1080609964996742       0.1348714442984184       0.2191669538933545       0.8576210890509500E-001  0.1498439659745484
  0.2560172864225945       0.1499910349992559       0.2009693664424865       0.3171426365612589       0.1400838069659045       0.2552810244355767
  0.1438089117656431       0.7866595373354837E-001  0.1109211584595260      -0.2186164002916801E-001  0.8999569308727336E-001 -0.3273250674015069E-001
  0.8077971371464916E-001 -0.9557079181622351E-001 -0.2042707638855956      -0.6097359978810907      -0.2061571920513916      -0.8467938296570947
  0.4537522791671406E-001 -0.3341019960891564      -0.5820052392325612      -0.5034101879177677      -0.7243696179175284      -0.5430076694702233
  0.2548797481217576E-001 -0.4410029548802676      -0.3531259572727122      -0.4800337707810881E-001 -0.2161370221355102        1.152115991838763
  0.1431699387204204E-001 -0.2443233253515104      -0.3501509922495394E-001 -0.2985236156887102E-002   1.010411857441780       0.4200734930600494
  0.8042079256692097E-002 -0.3670532048535177E-001 -0.1163345662587160E-003  0.8019004194053193E-003  0.3726767293862862      -0.4359600257310940E-002

                                    5D                       6D                       7D             

    1.25205500818780       -0.299204432807230D-001  -0.129954163486747D-001  -0.600476401798986D-001 
   0.663576392411921        0.109785906991398        0.719790789025886D-001   0.228244282324359      
   0.351688724286762        0.142750156825309       -0.804286955867285D-001  -0.320370609176170      
   0.186391439184400        0.418295479098131        0.503631100081928        0.376439548567798      
   0.987855629198501D-001   0.196594459888823       -0.228982041449041         1.62990375466314      
   0.523553414475080D-001   0.397200830090292        0.718726996367164        -3.78961810444635      
   0.277477973204357D-001  -0.134722709082318        -1.63057078047824         2.37439235945603      
   0.147060497524962D-001   0.110109140989425        0.203561798551525       -0.174250131780500      

                                    4F

   0.162981904984483D-001   0.521243475168704

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