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# RCS #####################################################################
# $Id: ni,v 1.3 1992/08/27 16:30:53 ansgar Exp $  
# $Log: ni,v $
# Revision 1.3  1992/08/27  16:30:53  ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.2  1992/08/14  13:03:54  chris
# basissets SVP, SVDP, DZP, DZDP
#
# Revision 1.1  1992/04/28  11:06:50  cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
#                   BASIS SET LIBRARY FOR NICKEL
#                         (fully optimized)
#
###############################################################################
#       HF limit : E(3F) = -1506.8709 a.u. (C. Froese Fischer, 1977)
###############################################################################
#       Roothaan parameters for Ni(3F) in symmetry Oh:
#        a = 1      b = 2
#       Roothaan parameters for Ni(3D) in symmetry I:
#        a-a :    a = 0         b = 0
#        h-h :    a = 80/81     b = 80/81
#        a-h :    a = 1         b = 10/9
###############################################################################
#
*
ni SV
# ni    (14s8p5d) / [5s2p2d]     {63311/53/41}
# SCF energy is    -1506.6346013010 a.u. (virial theorem =  2.000000000)
# optimized for atomic ground state Ni(3F)
# calculation performed in Oh-symmetry with 3d-occupation t2g**6 eg**2;
# H.Horn, Feb. 1992
*
   6  s
  71074.803211      .14260386729E-02
  10672.020941      .10928236994E-01
  2428.1389007      .54212626938E-01
  685.53595148      .18874768902
  223.10072863      .38324616985
  76.842014042      .29550637144
   3  s
  148.71122016     -.11014443059
  17.459154987      .64521426988
  7.1625280665      .44797838103
   3  s
  12.556137125     -.22645403224
  2.0735740488      .72320959286
  .85382640602      .44868026476
   1  s
  .10536766271      1.0000000000
   1  s
  .38134087688E-01  1.0000000000
   5  p
  916.73608662      .93439635610E-02
  216.06139913      .69737374902E-01
  68.383914817      .27073495012
  24.593843952      .53078301549
  9.1392960204      .34410229438
   3  p
  4.7193371746      .34076082016
  1.8161849234      .56580169611
  .67840750720      .23616717361
   4  d
  47.093832108      .28982316948E-01
  13.146463975      .15494995950
  4.4170548925      .37633115111
  1.4771565078      .47365096014
   1  d
  .43735921792      .31247837833
*
ni SVP
*
-> ni SV
-> ni P
*
ni SVDP
*
-> ni SV
-> ni DP
*
ni DZ
# ni    (14s9p5d) / [8s5p3d]     {62111111/33111/311}
# SCF energy is    -1506.7922576508 a.u. (virial theorem =  2.000000000)
# optimized for atomic ground state Ni(3F)
# calculation performed in Oh-symmetry with 3d-occupation t2g**6 eg**2;
# H.Horn, Feb. 1992
*
   6  s
   409347.86899       .21251775671E-03
   61355.839255       .16484929893E-02
   13964.858128       .85853287121E-02
   3956.8598699       .35015333983E-01
   1296.0290474       .11427672717
   475.27876516       .28015249519
   2  s
   188.98838775       .39246284244
   76.928736976       .30331302178
   1  s
   19.331828730       1.0000000000
   1  s
   8.3876399732       1.0000000000
   1  s
   2.5894342897       1.0000000000
   1  s
   1.0071374699       1.0000000000
   1  s
   .12732573122       1.0000000000
   1  s
   .46189806319E-01   1.0000000000
   3  p
   2329.8384386      -.18414189988E-02
   552.60693015      -.15173689070E-01
   178.71193584      -.73004669649E-01
   3  p
   67.841750813      -.23224844852
   28.028033533      -.43596047040
   12.076469199      -.38213785733
   1  p
   5.0694186684       1.0000000000
   1  p
   1.9911895236       1.0000000000
   1  p
   .73006887823       1.0000000000
   3  d
   47.088303645       .31522580302E-01
   13.144067226       .16855325691
   4.4158589541       .40930004652
   1  d
   1.4769996640       .51501527779
   1  d
   .43728964755       .33962671234
*
ni DZP
*
-> ni DZ
-> ni P
*
ni DZDP
*
-> ni DZ
-> ni DP
*
ni P
# additional p-GTO, steeper one of DP
# Ref.: Wachters, JCP, 52 (1970), 1033
*
   1  p
   .146588    1.000000
*
ni DP
# two additional p-GTOs
# Ref.: Wachters, JCP, 52 (1970), 1033
*
   1  p
   .146588    1.000000
   1  p
   .044447    1.000000
*
ni SV.3D
# ni    (14s8p5d) / [5s2p2d]     {63311/53/41}
# SCF energy is    -1506.5741073807 a.u. (virial theorem =  2.000000001)
# optimized for d9 state Ni(3D)
# calculation performed in I-symmetry
# A. Schaefer, Feb. 92
*
   6  s
  71025.581340      .14214076431E-02
  10664.641735      .10892594872E-01
  2426.4563218      .54032942233E-01
  685.05488407      .18809123446
  222.93126485      .38176103136
  76.788590999      .29399550739
   3  s
  148.76643475     -.10950279186
  17.441864817      .64256916190
  7.1398382086      .44364323087
   3  s
  12.584756338     -.22650380564
  2.0532025452      .72742171502
  .81105586017      .42960331302
   1  s
  .84940207052E-01  1.0000000000
   1  s
  .32317768201E-01  1.0000000000
   5  p
  915.39900528      .93126531144E-02
  215.74362532      .69486406030E-01
  68.281290764      .26959440935
  24.554930665      .52781091851
  9.1216967912      .34118163483
   3  p
  4.7007271251      .33882091842
  1.7933340920      .56029887423
  .65492086608      .23850674608
   4  d
  42.938990782      .31938298820E-01
  11.891541607      .16519665761
  3.9355638326      .37941393019
  1.2702627019      .45822188651
   1  d
  .34957999628      .32349240265
*
ni SV.1S
# ni    (12s8p5d) / [3s2p2d]     {633/53/41}
# SCF energy is    -1506.3973985128 a.u. (virial theorem =  2.000000000)
# optimized for d10 state Ni(1S)
# A. Schaefer, Feb. 92
*
   6  s
  70895.447127      .14279542983E-02
  10645.133105      .10942439760E-01
  2422.0164922      .54273819980E-01
  683.79331912      .18886130788
  222.51243329      .38287304637
  76.654577654      .29402930031
   3  s
  148.84606242     -.10999555096
  17.406435122      .64837587358
  7.0987420225      .44282557586
   3  s
  12.641776351     -.22715075720
  2.0139016480      .75469035454
  .75481168773      .40141432095
   5  p
  914.81991956      .93554298343E-02
  215.60635526      .69797789606E-01
  68.237224184      .27072816015
  24.538107083      .52971062150
  9.1141304414      .34188189893
   3  p
  4.6845848842      .34465156449
  1.7742973493      .56741255926
  .63374535655      .24166125363
   4  d
  38.659428174      .36580825212E-01
  10.607841962      .18190683391
  3.4432322627      .39178913671
  1.0634804943      .45132181601
   1  d
  .26520300905      .34512019501
*
ni DZ.3D
# ni    (14s9p5d) / [8s5p2d]     {62111111/33111/41}
# SCF energy is    -1506.7293742764 a.u. (virial theorem =  2.000000000)
# optimized for d9 state Ni(3D)
# calculation performed in I-symmetry
# A. Schaefer, Feb. 92
*
   6  s
  409870.33381      .22384929246E-03
  61434.060902      .17363977378E-02
  13982.648098      .90432493075E-02
  3961.8540683      .36885851848E-01
  1297.5260439      .12043074679
  475.60226912      .29560199959
   2  s
  188.93521738      .40833790458
  76.847738337      .31490311550
   1  s
  19.316060532      1.0000000000
   1  s
  8.3610141919      1.0000000000
   1  s
  2.5362542627      1.0000000000
   1  s
  .96676907612      1.0000000000
   1  s
  .10886675097      1.0000000000
   1  s
  .40325969386E-01  1.0000000000
   3  p
  2329.1311413     -.19390784903E-02
  552.40179143     -.15981599648E-01
  178.58230413     -.76960340657E-01
   3  p
  67.733576156     -.24847059162
  27.949692293     -.46621904005
  12.023804547     -.40681042955
   1  p
  5.0362815854      1.0000000000
   1  p
  1.9597280056      1.0000000000
   1  p
  .70304291300      1.0000000000
   4  d
  42.919309862      .32796612020E-01
  11.885144712      .16963596667
  3.9327120062      .38949401593
  1.2692666345      .47012888215
   1  d
  .34922909983      .33173895183
*
ni DZ.1S
# ni    (12s9p5d) / [6s5p3d]     {621111/33111/311}
# SCF energy is    -1506.5503691654 a.u. (virial theorem =  2.000000001)
# optimized for d10 state Ni(1S)
# A. Schaefer, Feb. 92
*
   6  s
  411083.66720      .21284119945E-03
  61615.958270      .16510172455E-02
  14023.949076      .85990052587E-02
  3973.3904236      .35081395847E-01
  1300.9779299      .11465035900
  476.35204962      .28223637683
   2  s
  188.80212843      .39735081493
  76.648111856      .30496106945
   1  s
  19.248903844      1.0000000000
   1  s
  8.2825105710      1.0000000000
   1  s
  2.3939226211      1.0000000000
   1  s
  .87571234379      1.0000000000
   3  p
  2327.3997702     -.19863449796E-02
  551.96522230     -.16372818101E-01
  178.39325577     -.78890728140E-01
   3  p
  67.617312253     -.24615665460
  27.875540089     -.46163496115
  11.977399986     -.40111000980
   1  p
  5.0087899270      1.0000000000
   1  p
  1.9345280523      1.0000000000
   1  p
  .68020567722      1.0000000000
   3  d
  38.645630414      .36599810564D-01
  10.603574065      .18200011662
  3.4411295576      .39193786434
   1  d
  1.0625709690      .45131132558
   1  d
  .26496071502      .34493665340
*
ni (14s8p6d)[5s2p2d]
ni SV.6d
# ni    (14s8p6d) / [5s2p2d]     {63311/53/51}
# SCF energy is    -1506.6654234756 a.u. (virial theorem =  1.999999999)
# optimized for atomic ground state Ni(3F)
# calculation performed in Oh-symmetry with 3d-occupation t2g**6 eg**2;
# A. Schaefer, Feb. 1992
*
   6  s
  71075.472146      .15133067476E-02
  10672.121175      .11597005278E-01
  2428.1617107      .57530279099E-01
  685.54244094      .20029893893
  223.10297657      .40670224766
  76.842735926      .31359884146
   3  s
  148.71275755     -.12419638237
  17.458793952      .72753714137
  7.1625538288      .50517165355
   3  s
  12.555172810     -.26292226434
  2.0734323196      .83988554227
  .85459566958      .52080731489
   1  s
  .10600152136      1.0000000000
   1  s
  .38378022362E-01  1.0000000000
   5  p
  916.75119823      .10635651736E-01
  216.06547922      .79377294994E-01
  68.384699566      .30817267019
  24.593391985      .60419319148
  9.1392156069      .39170836846
   3  p
  4.7222838587      .38030868279
  1.8186335669      .63243282590
  .67959095835      .26438304296
   5  d
  74.603182301     -.14605042490E-01
  21.594512422     -.90282226014E-01
  7.6247440283     -.28112661903
  2.8634366634     -.47215373484
  1.0311255501     -.47798456101
   1  d
  .33069079860     -.25587718735
*
ni (14s8p6d)[5s2p2d].3D
ni SV.6d.3D
# ni    (14s8p6d) / [5s2p2d]     {63311/53/51}
# SCF energy is    -1506.6158044490 a.u. (virial theorem =  1.999999999)
# optimized for d9 state Ni(3D)
# calculation performed in I-symmetry
# A. Schaefer, Feb. 92
*
   6  s
  71027.970702      .14218091526E-02
  10664.997675      .10895685955E-01
  2426.5367774      .54048380421E-01
  685.07777794      .18814616593
  222.93887876      .38188013841
  76.790877039      .29410382752
   3  s
  148.76787497     -.10954466377
  17.441768230      .64278804172
  7.1401799291      .44388494031
   3  s
  12.582959822     -.22665857944
  2.0532950318      .72781575937
  .81237699710      .42995365851
   1  s
  .86158436240E-01  1.0000000000
   1  s
  .32808602463E-01  1.0000000000
   5  p
  915.40580382      .93147965845E-02
  215.74569589      .69502070278E-01
  68.281035626      .26966864491
  24.554204310      .52795107396
  9.1216752643      .34129965230
   3  p
  4.7044038219      .33885714622
  1.7961605516      .56149276341
  .65644221949      .23925231251
   5  d
  67.350616613      .14323284492D-01
  19.356485116      .85800499470D-01
  6.7732584881      .25432884556
  2.4871296493      .40263329463
  .85833448363      .39630313852
   1  d
  .25622856705      .23332204650
*
ni (12s8p6d)[3s2p2d].3D
ni SV.6d.1S
# ni    (12s8p6d) / [3s2p2d]     {633/53/51}
# SCF energy is    -1506.4549344412 a.u. (virial theorem =  2.000000002)
# optimized for d10 state Ni(1S)
# A. Schaefer, Feb. 92
*
   6  s
  70894.460116      .14335878005E-02
  10644.981939      .10985612014E-01
  2421.9816689      .54487903758E-01
  683.78332046      .18960577817
  222.50894455      .38437841261
  76.653331271      .29517960000
   3  s
  148.84834742     -.11070146649
  17.405999346      .65252457593
  7.0984286931      .44573397022
   3  s
  12.639576841     -.22824788145
  2.0134744629      .75829550614
  .75572537413      .40302956072
   5  p
  914.80916984      .94177701435E-02
  215.60375999      .70262788711E-01
  68.234975437      .27254434016
  24.536858285      .53323509134
  9.1138655426      .34419873313
   3  p
  4.6862633290      .34688343717
  1.7755532309      .57186986034
  .63509117028      .24317493466
   5  d
  59.962863904      .16871398325D-01
  17.081030464      .97470729028D-01
  5.9086911015      .27211536822
  2.1086291756      .40307240198
  .68954996668      .38403523910
   1  d
  .18617745036      .25442880538
*
###############################################################################
# atomic SCF calculation of --->  Ni(3F) 14s9p5d  <---
# SCF energy is    -1506.8127006288 a.u. (virial theorem =  2.000000001)
# calculation performed in Oh-symmetry with 3d-occupation t2g**6 eg**2;
# derived from wachters 14s9p5d by reoptimization
# REF.:       a.j.h. wachters, J.C.P. vol. 52, no.3, 1970, p. 1034
# original basis  E(3F) = -1506.80665263 a.u. (virial theorem = 1.99997832)
# H.Horn, Feb. 1992
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    389968.01281      .21030632012E-03  .64641468013E-04  .24167609487E-04
#    58453.784749      .16321516975E-02  .49786294319E-03  .18709754418E-03
#    13304.409024      .84816197495E-02  .26343241996E-02  .98337900620E-03
#    3767.7253695      .34584392187E-01  .10729341941E-01  .40528725654E-02
#    1228.8421194      .11278182126      .37529795721E-01  .14073226794E-01
#    443.38855258      .27813578452      .10076262434      .39016106356E-01
#    172.84817127      .42164368657      .21286537612      .83216952047E-01
#    70.767694172      .26973206916      .16987930184      .75839907941E-01
#    21.585574643      .27182015490E-01 -.48616182831     -.28732578237
#    9.0702900069     -.59168081479E-02 -.63006541189     -.51608845979
#    2.5249192881      .18828555799E-02 -.64851267293E-01  .60493385747
#    1.0044374974     -.83824668331E-03  .11465437665E-01  .65125606403
#    .12796861139      .19248475452E-03 -.24409420113E-02  .23986303353E-01
#    .46455929097E-01 -.92570025116E-04  .11543311004E-02 -.88387930072E-02
#  eigenvalue       -305.6097805       -37.9068679        -4.8760372
#  occupation          2.0000000         2.0000000         2.0000000
#                         4s
#                      .49667209149E-05
#                      .38549657152E-04
#                      .20187646001E-03
#                      .83641202254E-03
#                      .28873135246E-02
#                      .80909104706E-02
#                      .17112195676E-01
#                      .16190305185E-01
#                     -.63558512255E-01
#                     -.11569211044
#                      .16489587932
#                      .30693183350
#                     -.58098688885
#                     -.54628571750
#  eigenvalue          -.2729261
#  occupation          2.0000000
#                         2p                3p
#    2360.2498773     -.18153571633E-02 -.67316438851E-03
#    559.28741197     -.15024367651E-01 -.55636806170E-02
#    179.95952824     -.73174792998E-01 -.28035784317E-01
#    67.474084694     -.22990534481     -.91008102381E-01
#    27.457296114     -.42822235127     -.18538284316
#    11.678922538     -.36791990829     -.12976936002
#    4.6074382133     -.76393890080E-01  .31138597153
#    1.8653880703      .28052880376E-02  .59048533425
#    .69704870434     -.16945093939E-02  .26281554502
#  eigenvalue        -32.9314426        -3.2668427
#  occupation      3 * 2.0000000     3 * 2.0000000
#                         3d
#    47.093490258      .31248211728E-01
#    13.144128341      .16712538049
#    4.4154788063      .40586818022
#    1.4767288956      .51070932640
#    .43712158928      .33672547318
#  eigenvalue          -.6738402 /    -.7515618
#  occupation      6 * 2.0000000  2 * 1.0000000
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef    definitions=  1
VALENCE(DZ)   basis=ni DZ
$ehtao
*
VALENCE(DZ)   ehtdata   (4d20.14)
# SCF energy is    -1506.7368630732 a.u.
# roothaan  a = 35/36      b = 35/36
#
     1  s      eigenvalue=-.30561629584843D+03   nsaos=8
-.37472330078894D+00-.69308197792322D+00-.35454918301943D-01 .12543427259245D-01
-.44204527428232D-02 .17783172577877D-02-.40820516770012D-03 .19646666422183D-03
     2  s      eigenvalue=-.37909005403997D+02   nsaos=8
 .12465578735651D+00 .36768636771013D+00-.55981835361409D+00-.54505352933864D+00
-.52928379226038D-01 .70128398171152D-02-.15867396135575D-02 .75002152251952D-03
     3  s      eigenvalue=-.48795454632899D+01   nsaos=8
 .47079318713091D-01 .14943512849746D+00-.33458841073325D+00-.47611125873920D+00
 .61621222560952D+00 .65922501414641D+00 .23562559396381D-01-.86757475585190D-02
     4  s      eigenvalue=-.27316053356929D+00   nsaos=8
-.97033650467971D-02-.31136917653002D-01 .73915111150635D-01 .10744501745939D+00
-.16729609044127D+00-.30928570436999D+00 .58753907821973D+00 .53975014707845D+00
     1  p      eigenvalue=-.32940079186849D+02   nsaos=5
-.85246701471396D-01-.91187898678415D+00 .86966738673619D-01 .38548240910676D-03
 .11536312027207D-02
     2  p      eigenvalue=-.32712974970763D+01   nsaos=5
-.31783479989403D-01-.37575568301142D+00-.27565147302284D+00-.60854884058965D+00
-.29001667988341D+00
     1  d      eigenvalue=-.68290567072958D+00   nsaos=3
-.49325999085550D+00-.47152258440745D+00-.31338904756179D+00
$end 
Modified: Fri May 13 21:29:21 1994 GMT
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