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# RCS #####################################################################
# $Id: ga,v 1.3 1992/08/27 16:30:53 ansgar Exp $  
# $Log: ga,v $
# Revision 1.3  1992/08/27  16:30:53  ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.2  1992/08/14  13:06:08  chris
# basissets SVP, DZP
#
# Revision 1.1  1992/04/28  11:06:20  cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
#                   BASIS SET LIBRARY FOR GALLIUM
#                         (fully optimized)
#
###############################################################################
#       HF limit : E(2P) = -1923.2610 a.u. (C. Froese Fischer, 1977)
###############################################################################
#       Roothaan parameters for Ga(2P) in symmetry I:
#        a = 0      b = 0
###############################################################################
#
*
ga SV
# ga    (14s10p5d) / [5s4p2d]     {63311/5311/41}
# optimized for atomic ground state Ga(2P)
# SCF energy is    -1922.9626417170 a.u. (virial theorem =  2.000000004)
# H. Horn, Feb. 1992
*
   6  s
  87842.126296      .14271588798E-02
  13189.496402      .10938894097E-01
  3000.9482141      .54308200127E-01
  847.38425966      .18951055983
  276.00980642      .38615185918
  95.216672071      .30051082719
   3  s
  184.00703968     -.11124461963
  21.827051433      .64831322918
  9.0026963761      .44358383594
   3  s
  16.033176938     -.23014299555
  2.6707724878      .72946861516
  1.1252834170      .46214976951
   1  s
  .15967608829      1.0000000000
   1  s
  .57643044753E-01  1.0000000000
   5  p
  1167.2665844      .90974021307E-02
  275.38062789      .68456273343E-01
  87.375073070      .26922293888
  31.597254670      .53507897882
  11.824122798      .35279062760
   3  p
  6.2881845133      .33938244530
  2.5199853240      .56871947608
  1.0169726306      .27717694939
   1  p
  .24748373604      1.0000000000
   1  p
  .66685294163E-01  1.0000000000
   4  d
  65.354237674      .27370146382E-01
  18.504656747      .15099463976
  6.3179620632      .37485328545
  2.1641389426      .47510606851
   1  d
  .66693092754      .29843287401
*
ga SVP
*
-> ga SV
-> ga P
*
ga DZ
# ga    (14s11p5d) / [8s6p2d]     {62111111/331211/41}
# SCF energy is    -1923.1570192810 a.u. (virial theorem =  1.999999996)
# H. Horn, Feb. 1992
*
   6  s
  505335.63296      .20973735734E-03
  75742.783844      .16269717355E-02
  17239.466305      .84741210878E-02
  4884.9379362      .34571148247E-01
  1600.5426736      .11286665876
  587.75692288      .27673631539
   2  s
  234.30109797      .38518444468
  95.611618032      .30199565005
   1  s
  24.169750218      1.0000000000
   1  s
  10.570603407      1.0000000000
   1  s
  3.3873246666      1.0000000000
   1  s
  1.3329947879      1.0000000000
   1  s
  .19249282002      1.0000000000
   1  s
  .70551923431E-01  1.0000000000
   3  p
  2971.6078970      .15991735684E-02
  705.19903787      .13222475234E-01
  228.76520451      .63791572879E-01
   3  p
  87.456391077      .21775082725
  36.540231966      .41394918898
  15.974579723      .37538235687
   1  p
  6.8870611525      1.0000000000
   2  p
  2.8318589081      .58552518446
  1.1078009985      .33671542689
   1  p
  .23450858657      1.0000000000
   1  p
  .63626881249E-01  1.0000000000
   4  d
  65.344641807      .27378344748E-01
  18.500577517      .15105668772
  6.3162058406      .37491843310
  2.1638832514      .47510265366
   1  d
  .66688378425      1.0000000000
*
ga DZP
*
-> ga DZ
-> ga P
*
ga P
# additional d-GTO
# Ref.: PSD 16 (Huzinaga), p. 23 
*
   1   d
   .207    1.000
*
ga (17s12p5d)[5s4p2d]
# ga    (17s12p5d) / [5s4p2d]     {74411/6411/41}
# optimized for atomic ground state Ga(2P)
# SCF energy is    -1923.1436275924 a.u. (virial theorem =  1.999999997)
# H. Horn, Feb. 1992
*
   7  s
  199116.80963     -.51064978497E-03
  29867.244813     -.39458055459E-02
  6796.9296394     -.20238821251E-01
  1922.7368369     -.78578332188E-01
  626.80080400     -.21986871286
  224.14022732     -.37711487444
  82.911945223     -.23144534013
   4  s
  479.16188910     -.20615551200E-01
  148.60470239     -.99012790876E-01
  23.119104762      .50310517585
  9.4951696209      .40898614653
   4  s
  28.306909863     -.41269102041E-01
  14.033600341     -.30199562024
  2.8770423330      .94009186310
  1.2049635879      .75441613872
   1  s
  .15936331454      1.0000000000
   1  s
  .57417440704E-01  1.0000000000
   6  p
  2221.6179961     -.30223357374E-02
  526.13078914     -.24514898957E-01
  168.86267302     -.11463295531
  63.038176810     -.32368492799
  25.226973983     -.49747750787
  10.149186318     -.25620984439
   4  p
  43.787652503     -.19032886673E-01
  6.2215132025      .33098052715
  2.5720163847      .56858205688
  1.0357381416      .29273869393
   1  p
  .23383576748      1.0000000000
   1  p
  .63633547275E-01  1.0000000000
   4  d
  65.349606846      .27370936650E-01
  18.500826981      .15102823836
  6.3162161542      .37487909588
  2.1635991989      .47507046719
   1  d
  .66681356087      .29841329961
*
ga (14s11p5d)[8s6p2d]
# ga    (14s11p5d) / [8s6p2d]     {62111111/611111/41}
# optimized for atomic ground state Ga(2P)
# SCF energy is    -1923.1433738923 a.u. (virial theorem =  1.999999999)
# H. Horn, Feb. 1992
*
   6  s
  505315.33232      .20857686525E-03
  75739.765156      .16179686559E-02
  17238.777725      .84272263166E-02
  4884.7429823      .34379773392E-01
  1600.4826973      .11224063072
  587.73995267      .27519452456
   2  s
  234.29763162      .38307088359
  95.611271154      .30033742591
   1  s
  24.170099592      1.0000000000
   1  s
  10.571004197      1.0000000000
   1  s
  3.3879409702      1.0000000000
   1  s
  1.3331176485      1.0000000000
   1  s
  .19234912053      1.0000000000
   1  s
  .70498113963E-01  1.0000000000
   6  p
  3164.0439005      .15552783889E-02
  749.87310216      .12980030993E-01
  241.64057708      .64525293436E-01
  90.845262719      .20984007691
  37.160781611      .41386792118
  15.891415468      .37752510332
   1  p
  6.5315812071      1.0000000000
   1  p
  2.6871595673      1.0000000000
   1  p
  1.0595289684      1.0000000000
   1  p
  .21680555799      1.0000000000
   1  p
  .60527432844E-01  1.0000000000
   4  d
  65.362544719      .27369129128E-01
  18.507107559      .15100982144
  6.3184911897      .37490418322
  2.1646619203      .47511591939
   1  d
  .66713862326      1.0000000000
*
ga (15s11p6d)[11s8p3d]
# ga    (15s11p6d) / [11s8p3d]     {51111111111/51111111/411}
# optimized for atomic ground state Ga(2P)
# SCF energy is    -1923.2323326262 a.u. (virial theorem =  2.000000000)
# H. Horn, Feb. 92
*
   5  s
  906666.06341      .10157377789E-03
  135851.76708      .78881910709E-03
  30917.095541      .41281399371E-02
  8753.4717496      .17143008957E-01
  2852.1458014      .59368375632E-01
   1  s
  1026.5344942      1.0000000000
   1  s
  398.78613832      1.0000000000
   1  s
  165.27382863      1.0000000000
   1  s
  72.159607906      1.0000000000
   1  s
  25.544138206      1.0000000000
   1  s
  10.944184308      1.0000000000
   1  s
  3.2589554497      1.0000000000
   1  s
  1.3079939823      1.0000000000
   1  s
  .19359273134      1.0000000000
   1  s
  .70693788950E-01  1.0000000000
   4  p
  3401.5237369      .14888102694E-02
  806.15210394      .12487615195E-01
  259.81288416      .62823423704E-01
  97.575986096      .20998546623
   1  p
  39.790456752      1.0000000000
   1  p
  16.947026139      1.0000000000
   1  p
  6.9035671771      1.0000000000
   1  p
  2.9019738569      1.0000000000
   1  p
  1.1297300268      1.0000000000
   1  p
  .22689619510      1.0000000000
   1  p
  .62858314341E-01  1.0000000000
   4  d
  103.90333481      .11513786185E-01
  30.365108764      .73933763057E-01
  10.870170068      .23601322187
  4.1537017395      .40487183646
   1  d
  1.5337317023      1.0000000000
   1  d
  .51081316985      1.0000000000
*
###############################################################################
# atomic SCF calculation of --->  Ga(2P) 14s11p5d  <---
# SCF energy is    -1923.1827191855 a.u. (virial theorem =  2.000000000)
# H. Horn, Feb. 92
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    485331.91970      .20666577815E-03 -.64277303525E-04 -.24471987050E-04
#    72747.409097      .16039786570E-02 -.49519674150E-03 -.18945316128E-03
#    16557.656900      .83369226199E-02 -.26197798357E-02 -.99602651186E-03
#    4688.9964254      .34018172520E-01 -.10681811057E-01 -.41073424311E-02
#    1529.3209378      .11115899401     -.37408197466E-01 -.14292222326E-01
#    551.86486916      .27538612709     -.10095966794     -.39801583198E-01
#    215.18761829      .42128487323     -.21452071564     -.85596999989E-01
#    88.175460402      .27389397994     -.17523258641     -.79630600108E-01
#    27.154099315      .28376930828E-01  .48314791364      .29390041438
#    11.503169859     -.62957065043E-02  .63237401520      .52639943113
#    3.3018032877      .20616097621E-02  .68499499325E-01 -.58643603256
#    1.3313676468     -.92732292857E-03 -.11873062685E-01 -.67262752962
#    .19315851771      .22743907332E-03  .26657521066E-02 -.27604815522E-01
#    .70894553453E-01 -.10633369065E-03 -.12253319720E-02  .93617740013E-02
#  eigenvalue       -378.8082086       -48.1560135        -6.3814260
#  occupation          2.0000000         2.0000000         2.0000000
#                         4s
#                      .56654371657E-05
#                      .43950679288E-04
#                      .23039200574E-03
#                      .95417450497E-03
#                      .33051818749E-02
#                      .92883196128E-02
#                      .19865078839E-01
#                      .19088653960E-01
#                     -.73232700001E-01
#                     -.13415485719
#                      .18319859065
#                      .35712736909
#                     -.62461292463
#                     -.52383332039
#  eigenvalue          -.4204426
#  occupation          2.0000000
#                         2p                3p                4p
#    3249.1266215     -.15255665327E-02  .58015645919E-03  .95015676340E-04
#    770.07147698     -.12746598748E-01  .48639298797E-02  .78303032196E-03
#    248.21772462     -.63369173373E-01  .24837398230E-01  .40851182801E-02
#    93.368832331     -.20657176713      .84173275834E-01  .13598322294E-01
#    38.251383323     -.40931643260      .18009722507      .30270879846E-01
#    16.421588251     -.39192022141      .15855390228      .24178635251E-01
#    6.7916633982     -.10293398277     -.23554876076     -.42379540973E-01
#    2.8335797218      .71848099617E-03 -.58204795052     -.12656445792
#    1.1062065805     -.20942380338E-02 -.33666249077     -.49943832994E-01
#    .22249906061      .32881124207E-03 -.17191940146E-01  .44942148375
#    .61771797836E-01 -.11616720650E-03  .33268002509E-02  .67188809563
#  eigenvalue        -42.4825678        -4.4702595         -.2057511
#  occupation      3 * 2.0000000     3 * 2.0000000     3 *  .3333333
#                         3d
#    65.337385786     -.27382244605E-01
#    18.497085025     -.15108027235
#    6.3149730090     -.37492698237
#    2.1634659153     -.47508096075
#    .66674417687     -.29826910125
#  eigenvalue         -1.1770829
#  occupation      5 * 2.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  Ga(2P) 15s11p6d  <---
# SCF energy is    -1923.2334554899 a.u. (virial theorem =  2.000000000)
# H. Horn, Feb. 92
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    857475.39648      .10159050594E-03  .31424325095E-04 -.12009513971E-04
#    128485.10519      .78845456771E-03  .24535464525E-03 -.93293462571E-04
#    29241.893254      .41259541374E-02  .12776988145E-02 -.48967536188E-03
#    8280.9430851      .17073586232E-01  .53920392172E-02 -.20481558041E-02
#    2700.5418334      .58720891087E-01  .18790595854E-01 -.72549217013E-02
#    974.29383097      .16360317214      .57054546833E-01 -.21843208984E-01
#    379.65605161      .33531457245      .13384784426     -.53561827873E-01
#    157.67411042      .39054699402      .22985984574     -.92670748738E-01
#    68.965445694      .16884948097      .89005179630E-01 -.45715530183E-01
#    25.253111654      .11133492619E-01 -.54223796016      .34213615218
#    10.847778218     -.11728788450E-02 -.57568373831      .48470304150
#    3.2500018218      .29673539788E-03 -.56760838601E-01 -.61900889681
#    1.3038124121     -.15258141665E-03  .86012460085E-02 -.64905159868
#    .19358739011      .34657331127E-04 -.19736955986E-02 -.24995721724E-01
#    .70623259918E-01 -.15958025607E-04  .89486772329E-03  .82073670369E-02
#  eigenvalue       -378.8130547       -48.1627130        -6.3886772
#  occupation          2.0000000         2.0000000         2.0000000
#                         4s
#                     -.27915909633E-05
#                     -.21646112048E-04
#                     -.11392700804E-03
#                     -.47487867617E-03
#                     -.16906743383E-02
#                     -.50652799928E-02
#                     -.12558494066E-01
#                     -.21568579983E-01
#                     -.11307937193E-01
#                      .85768984159E-01
#                      .12423879476
#                     -.19580555825
#                     -.35015135572
#                      .63337000003
#                      .51767342908
#  eigenvalue          -.4221721
#  occupation          2.0000000
#                         2p                3p                4p
#    3271.4264941     -.15077129435E-02  .57328846686E-03  .94593781960E-04
#    775.36070841     -.12602382687E-01  .48110055622E-02  .78046228281E-03
#    249.93534905     -.62724240621E-01  .24575288529E-01  .40720906280E-02
#    94.018325498     -.20492972118      .83520105279E-01  .13597282725E-01
#    38.524323735     -.40773033331      .17918672659      .30334323489E-01
#    16.545805879     -.39348984929      .16048287507      .24739328466E-01
#    6.8664087305     -.10511608557     -.22943906514     -.41638500333E-01
#    2.8641227726      .41055838314E-03 -.58229667217     -.12726848433
#    1.1169777918     -.20655515635E-02 -.34182643993     -.52068475699E-01
#    .22470270032      .31769586779E-03 -.17978182526E-01  .44887530436
#    .62393786078E-01 -.11382173228E-03  .34297679806E-02  .67270824694
#  eigenvalue        -42.4882487        -4.4768446         -.2068844
#  occupation      3 * 2.0000000     3 * 2.0000000     3 *  .3333333
#                         3d
#    103.90609133      .11468144376E-01
#    30.365763381      .73645509733E-01
#    10.870142130      .23509581533
#    4.1537694460      .40327696430
#    1.5338250150      .40821532670
#    .51086099411      .20493894006
#  eigenvalue         -1.1871254
#  occupation      5 * 2.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  Ga(2P) 21s15p7d  <---
# SCF energy is    -1923.2569387738 a.u. (virial theorem =  1.999999998)
# H. Horn, Feb. 1992
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    11200111.097      .40970237068E-05 -.12698798289E-05 -.48441341514E-06
#    1676887.5075      .31858133285E-04 -.98724542365E-05 -.37640518977E-05
#    381662.14834      .16752560728E-03 -.51945103422E-04 -.19820463571E-04
#    108112.88787      .70728617490E-03 -.21935785177E-03 -.83623621037E-04
#    35276.759742      .25702495454E-02 -.79928226752E-03 -.30516103982E-03
#    12737.897648      .83252184238E-02 -.26009482323E-02 -.99216376947E-03
#    4969.3088174      .24354557943E-01 -.77168338732E-02 -.29539168556E-02
#    2061.7019486      .64017991148E-01 -.20879673171E-01 -.80043990071E-02
#    899.23503554      .14640202076     -.51028095384E-01 -.19775108477E-01
#    408.57784924      .27098676302     -.10775428883     -.42329936729E-01
#    191.82425836      .34896255029     -.18090576258     -.73987891728E-01
#    91.719327642      .23630014029     -.17296062655     -.74468965943E-01
#    41.887240518      .47542555777E-01  .11304321797      .54551534480E-01
#    21.001573274     -.23119840698E-02  .54255074079      .35850791644
#    10.420340663      .17826971660E-02  .44489739869      .42356437429
#    4.7664008086     -.82421516893E-03  .75538663145E-01 -.20351552660
#    2.2780750542      .35286352443E-03 -.92148448998E-03 -.71404660943
#    1.0339907955     -.14059291462E-03  .17672845365E-02 -.36757905358
#    .25761804964      .49987676782E-04 -.34328586950E-03 -.15337695735E-01
#    .11924732405     -.34873107233E-04  .23890821283E-03  .57199423407E-02
#    .51292169082E-01  .10431401041E-04 -.72361145555E-04 -.14130001495E-02
#  eigenvalue       -378.8176563       -48.1674004        -6.3935791
#  occupation          2.0000000         2.0000000         2.0000000
#                         4s
#                      .11267768074E-06
#                      .87508997519E-06
#                      .46114556277E-05
#                      .19436967010E-04
#                      .71020503071E-04
#                      .23057562463E-03
#                      .68789130152E-03
#                      .18608068442E-02
#                      .46145110494E-02
#                      .98660531927E-02
#                      .17408882001E-01
#                      .17500986281E-01
#                     -.12793017480E-01
#                     -.90618323305E-01
#                     -.11002573393
#                      .61873238241E-01
#                      .25614387181
#                      .25972777220
#                     -.34874753331
#                     -.59563297254
#                     -.23726828377
#  eigenvalue          -.4242055
#  occupation          2.0000000
#                         2p                3p                4p
#    14786.973223      .10996421710E-03 -.41610746763E-04 -.67689125243E-05
#    3501.8544930      .97203481794E-03 -.36915732392E-03 -.60570372619E-04
#    1137.1830714      .55098489731E-02 -.20989491204E-02 -.34170303724E-03
#    434.37734162      .23364413992E-01 -.90179290089E-02 -.14820491244E-02
#    183.68162232      .77242907166E-01 -.30500429625E-01 -.49814696556E-02
#    83.306519653      .19310900834     -.79640903027E-01 -.13193074491E-01
#    39.524476975      .33954067797     -.14758176812     -.24267935809E-01
#    19.350047416      .35842162411     -.16072443423     -.27207747644E-01
#    9.5827424333      .16693643392      .41758624827E-01  .11179187746E-01
#    4.5873021341      .22618676257E-01  .38525715172      .73043179111E-01
#    2.1320520693      .13725320308E-02  .48299479541      .10586736771
#    .95092353909      .35525075478E-03  .22105564315      .37546339007E-01
#    .30300711127      .25079049860E-04  .15743147064E-01 -.24673548638
#    .11104097912     -.70942592609E-05 -.19558998560E-02 -.55064239751
#    .39949632959E-01  .10458590557E-05  .67036551567E-03 -.35444639858
#  eigenvalue        -42.4930214        -4.4813393         -.2082005
#  occupation      3 * 2.0000000     3 * 2.0000000     3 *  .3333333
#                         3d
#    161.00917796     -.47917810582E-02
#    47.883072760     -.35071503152E-01
#    17.650116041     -.13256746779
#    7.1599837927     -.29461022664
#    2.9338105942     -.39520422787
#    1.1517716727     -.33865651652
#    .40902800525     -.14030668679
#  eigenvalue         -1.1921173
#  occupation      5 * 2.0000000
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef    definitions=  1
2P(DZ)   basis=ga DZ
$ehtao
*
2P(DZ)   ehtdata   (4d20.14)
# SCF energy is    -1923.1570192810 a.u.
#
     1  s      eigenvalue=-.37880682397662D+03   nsaos=8
 .37223212880516D+00 .69469931055367D+00 .36812763307970D-01-.13451651686686D-01
 .49074613853997D-02-.19857465434637D-02 .48662309710691D-03-.22748745154024D-03
     2  s      eigenvalue=-.48148799963237D+02   nsaos=8
 .12532785058042D+00 .37301842468051D+00-.56312746984337D+00-.54138875155907D+00
-.54910821288611D-01 .68270421976798D-02-.16444612423307D-02 .75528607727265D-03
     3  s      eigenvalue=-.63796010909107D+01   nsaos=8
-.48193972485431D-01-.15458509556109D+00 .34694073763097D+00 .48164167666115D+00
-.60054176957259D+00-.67960339650525D+00-.27157160427901D-01 .91782375048539D-02
     4  s      eigenvalue=-.42021171960591D+00   nsaos=8
 .11176197626553D-01 .36249077124984D-01-.86377286793653D-01-.12350136712005D+00
 .18624167504887D+00 .35967229241256D+00-.62822950204178D+00-.52027657469092D+00
     1  p      eigenvalue=-.42483270039189D+02   nsaos=6
 .82167458617790D-01 .90399636883608D+00 .98300324953594D-01 .30611741335326D-02
-.98554439194166D-04 .31067712115811D-04
     2  p      eigenvalue=-.44701987106119D+01   nsaos=6
-.31457552548944D-01-.38441315761171D+00 .24029540301835D+00 .86784990183710D+00
 .17767331689326D-01-.31296092562977D-02
     3  p      eigenvalue=-.20559461561373D+00   nsaos=6
 .50714840577378D-02 .62720178118092D-01-.47866317682480D-01-.17090999232125D+00
 .43386222458947D+00 .69304201089114D+00
     1  d      eigenvalue=-.11773190246274D+01   nsaos=2
 .84489118507732D+00 .29826512452330D+00
$end 
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