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# RCS #####################################################################
# $Id: cr,v 1.3 1992/08/27 16:30:53 ansgar Exp $  
# $Log: cr,v $
# Revision 1.3  1992/08/27  16:30:53  ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.2  1992/08/14  13:01:11  chris
# basissets SVP, SVDP, DZP, DZDP
#
# Revision 1.1  1992/04/28  11:06:10  cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
#                   BASIS SET LIBRARY FOR CHROMIUM
#                          (fully optimized)
#
###############################################################################
#       HF limit : E(5D) = -1043.3098 a.u. (C. Froese Fischer, 1977)
###############################################################################
#       Roothaan parameters for Cr(7S) in symmetry I:
#        a-a :    a=0    b=0
#        h-a :    a=1    b=2
#        a-h :    a=1    b=2
#       Roothaan parameters for Cr(5D) in symmetry I:
#        a = 15/16      b = 15/8
###############################################################################
#
*
cr SV
# cr    (14s8p5d) / [5s2p2d]     {63311/53/41}
# SCF energy is    -1043.1960697534 a.u. (virial theorem =  2.000000000)
# optimized for atomic ground state Cr(7S)
# A. Schaefer, Feb. 1992
*
   6  s
  51528.086349      .14405823106E-02
  7737.2103487      .11036202287E-01
  1760.3748470      .54676651806E-01
  496.87706544      .18965038103
  161.46520598      .38295412850
  55.466352268      .29090050668
   3  s
  107.54732999     -.10932281100
  12.408671897      .64472599471
  5.0423628826      .46262712560
   3  s
  8.5461640165     -.22711013286
  1.3900441221      .73301527591
  .56066602876      .44225565433
   1  s
  .71483705972E-01  1.0000000000
   1  s
  .28250687604E-01  1.0000000000
   5  p
  640.48536096      .96126715203E-02
  150.69711194      .70889834655E-01
  47.503755296      .27065258990
  16.934120165      .52437343414
  6.2409680590      .34107994714
   3  p
  3.0885463206      .33973986903
  1.1791047769      .57272062927
  .43369774432      .24582728206
   4  d
  27.559479426      .30612488044D-01
  7.4687020327      .15593270944
  2.4345903574      .36984421276
  .78244754808      .47071118077
   1  d
  .21995774311      .33941649889
*
cr SVP
*
-> cr SV
-> cr P
*
cr SVDP
*
-> cr SV
-> cr DP
*
cr DZ
# cr    (14s9p5d) / [8s5p3d]       {62111111/33111/311}
# SCF energy is    -1043.3098073415 a.u. (virial theorem =  2.000000000)
# optimized for atomic ground state Cr(7S)
# H.Horn, Jan. 1992
*
   6  s
  296910.38175      .21631828095E-03
  44503.297981      .16778892320E-02
  10129.083731      .87367682069E-02
  2869.8125395      .35614011193E-01
  939.52851828      .11612081564
  343.87667562      .28429365944
   2  s
  136.27242081      .39618804755
  55.274935910      .29934143453
   1  s
  13.753715065      1.0000000000
   1  s
  5.8893064458      1.0000000000
   1  s
  1.7366781917      1.0000000000
   1  s
  .67619018171      1.0000000000
   1  s
  .92187616038E-01  1.0000000000
   1  s
  .36120107071E-01  1.0000000000
   3  p
  1608.8743670      .19364463670E-02
  381.42987006      .15839007300E-01
  123.01926841      .75350154154E-01
   3  p
  46.446782128      .23949451398
  19.003494760      .44099403119
  8.0889965397      .38019975560
   1  p
  3.3013703884      1.0000000000
   1  p
  1.2877624138      1.0000000000
   1  p
  .46546844260      1.0000000000
   3  d
  27.546733731      .30633260432E-01
  7.4647940726      .15604065673
  2.4327524296      .37003057780
   1  d
  .78187817732      1.0000000000
   1  d
  .21977377631      1.0000000000
*
cr DZP
*
-> cr DZ
-> cr P
*
cr DZDP
*
-> cr DZ
-> cr DP
*
cr P
# additional p-GTO, steeper one of DP
# Ref.: Wachters, JCP, 52 (1970), 1033
*
   1  p
   .120675    1.000000
*
cr DP
# two additional p-GTOs
# Ref.: Wachters, JCP, 52 (1970), 1033
*
   1  p
   .120675    1.000000
   1  p
   .038610    1.000000
*
cr SV.5D
# cr    (14s8p5d) / [5s2p2d]       {63311/53/41}
# SCF energy is    -1043.1551177211 a.u. (virial theorem =  2.000000004)
# optimized for atomic state Cr(5D)
# H.Horn, Jan. 1992
*
   6  s
  51552.694875      .14369504046E-02
  7740.8955736      .11008507991E-01
  1761.2153956      .54541661050E-01
  497.11870442      .18920566839
  161.55284961      .38215675972
  55.492849303      .29056975407
   3  s
  107.50381024     -.10889952974
  12.418956994      .64130412035
  5.0565234971      .46246192253
   3  s
  8.5280906020     -.22528795023
  1.4037655819      .72511444957
  .59177505873      .45423078012
   1  s
  .78356682473E-01  1.0000000000
   1  s
  .29408058318E-01  1.0000000000
   5  p
  641.89812243      .95755827070E-02
  151.03295998      .70643400712E-01
  47.612315906      .26995830706
  16.975159724      .52410698079
  6.2594306432      .34235446378
   3  p
  3.1032888020      .34024721033
  1.1980198197      .57544590692
  .45263888362      .23825590630
   4  d
  31.257980986      .26885059741
  8.5778607836      .14227232705
  2.8508222034      .36138780574
  .95814408121      .48292603421
   1  d
  .29294413001      .31866363496
*
cr DZ.5D
# cr    (14s9p5d) / [8s5p3d]       {62111111/33111/311}
# SCF energy is    -1043.2706635747 a.u. (virial theorem =  2.000000001)
# optimized for atomic state Cr(5D)
# H.Horn, Feb. 1992
*
   6  s
  296618.85959      .21306389820E-03
  44459.634193      .16526429116E-02
  10119.158755      .86052093969E-02
  2867.0347170      .35075505085E-01
  938.69584332      .11433029589
  343.69133583      .27966116827
   2  s
  136.29357438      .38971422702
  55.314415731      .29491765408
   1  s
  13.758166288      1.0000000000
   1  s
  5.9017181086      1.0000000000
   1  s
  1.7618923098      1.0000000000
   1  s
  .69993859422      1.0000000000
   1  s
  .95217254314E-01  1.0000000000
   1  s
  .36566141861E-01  1.0000000000
   3  p
  1609.8095115      .19074792704E-02
  381.68058926      .15599001433E-01
  123.14957712      .74138090784E-01
   3  p
  46.542165413      .23528197769
  19.068781420      .43355606988
  8.1316518048      .37583923590
   1  p
  3.3280958106      1.0000000000
   1  p
  1.3143521962      1.0000000000
   1  p
  .48793562508      1.0000000000
   3  d
  31.259769460      .26886519881E-01
  8.5779366521      .14230958703
  2.8505999121      .36146625391
   1  d
  .95832479056      1.0000000000
   1  d
  .29299157771      1.0000000000
*
###############################################################################
# atomic SCF calculation of --->  Cr(7S) 14s9p5d.7S  <---
# SCF energy is    -1043.3239686438 a.u. (virial theorem =  2.000000001)
# calculation performed in I-symmetry; occupation 3d**5 4s**1
# H.Horn, Feb. 1992
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    281381.68273     -.21455774193E-03  .64553848815E-04  .23324656067E-04
#    42177.858394     -.16650239332E-02  .49705498419E-03  .18047057570E-03
#    9599.9369342     -.86503898805E-02  .26301896806E-02  .94896452796E-03
#    2718.6343558     -.35240779792E-01  .10698670453E-01  .39034257487E-02
#    886.63378586     -.11463854135      .37348266250E-01  .13533184601E-01
#    319.80840072     -.28119094362      .99621323162E-01  .37211145282E-01
#    124.56357520     -.42213677606      .20895029466      .78765063815E-01
#    50.872563533     -.26511734022      .16299633060      .69756790835E-01
#    15.262067293     -.25865995206E-01 -.48443682980     -.26876486413
#    6.3240215156      .55234489247E-02 -.63020728722     -.50325286964
#    1.6924283841     -.17875256980E-02 -.62818451009E-01  .59415564417
#    .67429163246      .84250782296E-03  .12436715956E-01  .64706287282
#    .93857246384E-01 -.21910023396E-03 -.30688430047E-02  .28721236205E-01
#    .36709373485E-01  .10827211502E-03  .13272719921E-02 -.10832412053E-01
#  eigenvalue       -220.3785447       -26.2010823        -3.2758121
#  occupation          2.0000000         2.0000000         2.0000000
#                         4s
#                     -.49024071643E-05
#                     -.38044168021E-04
#                     -.19920066170E-03
#                     -.82435109484E-03
#                     -.28381935622E-02
#                     -.78982058738E-02
#                     -.16538620990E-01
#                     -.15267452941E-01
#                      .60676195165E-01
#                      .11522510187
#                     -.16536259999
#                     -.31282208606
#                      .48558137074
#                      .63732510312
#  eigenvalue          -.2182268
#  occupation          1.0000000
#                         2p                3p
#    1629.5217996      .19305390582E-02 -.67984147303E-03
#    386.01938311      .15853607067E-01 -.55708596638E-02
#    123.97081509      .76210376013E-01 -.27704510070E-01
#    46.316543165      .23498365475     -.87954437945E-01
#    18.709338229      .42993905306     -.17564389630
#    7.8789337917      .36523814905     -.12402626767
#    3.0434690480      .72440408930E-01  .30541354830
#    1.2186244030     -.36858940283E-02  .58835630428
#    .44774281262      .17081255174E-02  .27096182053
#  eigenvalue        -22.1317205        -2.0421567
#  occupation      3 * 2.0000000     3 * 2.0000000
#                         3d
#    27.560586810     -.30603262578E-01
#    7.4680324126     -.15594989343
#    2.4336327270     -.36995595762
#    .78211880618     -.47057439080
#    .21978804893     -.33954939839
#  eigenvalue          -.3638117
#  occupation      5 * 1.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of --->  Cr(5D) 14s9p5d (uncontracted)  <---
# SCF energy is    -1043.2848857351 a.u. (virial theorem =  2.000000000)
# derived from wachters 14s9p5d / 8s5p3d by decontraction and reoptimization
# REF.:       a.j.h. wachters, J.C.P. vol. 52, no.3, 1970, p. 1034
# original basis  E(6S) = -1043.2817790698 a.u. (virial theorem =  1.999963851)
# original contraction  14s9p5d / 8s5p3d  (62111111/33111/311) :
#                 E(6S) = -1043.2501533358 a.u.
# H.Horn, Feb. 1992
###############################################################################
#     exponents         coefficients
#                         1s                2s                3s
#    282025.19766      .21394388901E-03 -.64364813067E-04  .23452012618E-04
#    42274.248009      .16602694844E-02 -.49562977480E-03  .18141939924E-03
#    9621.8650568      .86259562170E-02 -.26224727016E-02  .95425578018E-03
#    2724.8362221      .35144519757E-01 -.10669120599E-01  .39238249224E-02
#    888.64813060      .11435773602     -.37245724551E-01  .13613359908E-01
#    320.52494446      .28069931162     -.99415298368E-01  .37421875348E-01
#    124.82937817      .42209584430     -.20866114540      .79372443492E-01
#    50.967774244      .26588253357     -.16368498379      .70465531726E-01
#    15.293523307      .26112440962E-01  .48200544614     -.26898045977
#    6.3450363661     -.56239160995E-02  .63145640605     -.51070273172
#    1.7127382039      .18567376665E-02  .64474505206E-01  .58792659380
#    .69701156488     -.88019082616E-03 -.12811536293E-01  .65645092394
#    .95784094371E-01  .21802073138E-03  .28830808387E-02  .25391987177E-01
#    .36817898484E-01 -.10677430478E-03 -.13874471300E-02 -.93840952908E-02
#  eigenvalue       -220.5874573       -26.4342375        -3.4941820
#  occupation          2.0000000         2.0000000         2.0000000
#                         4s
#                      .51877717283E-05
#                      .40238113833E-04
#                      .21085086226E-03
#                      .87173002099E-03
#                      .30058451011E-02
#                      .83538240163E-02
#                      .17557190191E-01
#                      .16198328438E-01
#                     -.63938622214E-01
#                     -.12323521656
#                      .17177065943
#                      .33838995697
#                     -.61145685519
#                     -.52541179812
#  eigenvalue          -.2382445
#  occupation          2.0000000
#                         2p                3p
#    1656.7573206      .18760773166E-02  .66784133714E-03
#    392.48481709      .15425885639E-01  .54852163993E-02
#    126.07137021      .74369877874E-01  .27313512517E-01
#    47.116780733      .23063991675      .87331443292E-01
#    19.044446065      .42666717742      .17575075223
#    8.0269583136      .37046396516      .13104106949
#    3.1298223310      .77001088954E-01 -.29263870547
#    1.2654785038     -.36488891179E-02 -.59520375454
#    .47548001588      .16792324081E-02 -.27376301276
#  eigenvalue        -22.3607530        -2.2443520
#  occupation      3 * 2.0000000     3 * 2.0000000
#                         3d
#    31.262836068      .26878814390E-01
#    8.5776274382      .14230598302
#    2.8502439272      .36147390062
#    .95813699505      .48292971356
#    .29288617413      .31853491582
#  eigenvalue          -.5633423
#  occupation      5 *  .8000000
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef    definitions=  2
7S(DZ)   basis=cr DZ
5D(DZ)   basis=cr DZ.5D
$ehtao
*
7S(DZ)   ehtdata   (4d20.14)
# SCF energy is    -1043.3098073415 a.u.
#
     1  s      eigenvalue=-.22037805316245D+03   nsaos=8
 .37896888914813D+00 .69013135906321D+00 .33582283962005D-01-.11464034643532D-01
 .40366539812701D-02-.17226182447682D-02 .44673555825590D-03-.22220742241624D-03
     2  s      eigenvalue=-.26197069508760D+02   nsaos=8
 .12335420621648D+00 .35830863803765D+00-.55080084669646D+00-.55255354165073D+00
-.52082116867277D-01 .80567178548148D-02-.21019032459099D-02 .86380018677908D-03
     3  s      eigenvalue=-.32747498883821D+01   nsaos=8
-.44990300910651D-01-.14014355338746D+00 .30901706007857D+00 .46942429181557D+00
-.60206785350257D+00-.65655448046933D+00-.28202181561064D-01 .10743316296078D-01
     4  s      eigenvalue=-.21811562928574D+00   nsaos=8
 .94705156152411D-02 .29817924499374D-01-.69517562729127D-01-.10800584367498D+00
 .16660630333576D+00 .31495880658534D+00-.50185804301816D+00-.62085321467297D+00
     1  p      eigenvalue=-.22132377531916D+02   nsaos=5
-.89085490520944D-01-.91577503920338D+00-.80583244084814D-01 .11736014519350D-02
-.12528235808413D-02
     2  p      eigenvalue=-.20419834841052D+01   nsaos=5
-.31519089098643D-01-.35667966461370D+00 .27587085645998D+00 .60311901655890D+00
 .29394405531868D+00
     1  d      eigenvalue=-.36383818116163D+00   nsaos=3
 .48797508363050D+00 .47052103611959D+00 .33939811840974D+00
*
5D(DZ)   ehtdata   (4d20.14)
# SCF energy is    -1043.2706635746 a.u.
#
     1  s      eigenvalue=-.22058703568056D+03   nsaos=8
-.37906025295880D+00-.68995546305299D+00-.33819364685992D-01 .11688569790306D-01
-.42044541613329D-02 .18029133305698D-02-.44721952255382D-03 .21934422270403D-03
     2  s      eigenvalue=-.26430356269507D+02   nsaos=8
 .12337801956254D+00 .35823129979795D+00-.54978131143155D+00-.55243006265879D+00
-.53337982768049D-01 .81921897486524D-02-.19287439901834D-02 .92876076437259D-03
     3  s      eigenvalue=-.34932183673093D+01   nsaos=8
-.45373342506052D-01-.14126002374912D+00 .31056152886160D+00 .47641644062774D+00
-.59495225819090D+00-.66750040003458D+00-.25148586504068D-01 .92982098831071D-02
     4  s      eigenvalue=-.23818021032623D+00   nsaos=8
-.10055235311456D-01-.31640646662980D-01 .73649482897215D-01 .11548910291855D+00
-.17247062278667D+00-.34182163421684D+00 .61707352346205D+00 .51952972740241D+00
     1  p      eigenvalue=-.22361495552450D+02   nsaos=5
-.88891111100951D-01-.91477331992456D+00-.82201937276127D-01 .12887658842624D-02
-.12232963232116D-02
     2  p      eigenvalue=-.22443021673275D+01   nsaos=5
-.31802438856982D-01-.36063587825076D+00 .27260444622939D+00 .60619274147472D+00
 .28980392509622D+00
     1  d      eigenvalue=-.56349660940991D+00   nsaos=3
-.46899793698317D+00-.48289851488952D+00-.31853415479791D+00
$end 

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Modified: Thu Sep 24 14:21:54 1998 GMT
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