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$basis
*
cr TZV
# cr    (17s10p6d) / [6s3p3d]     {842111/631/411}
# SCF energy is    -1043.3331941409 a.u. (virial theorem =  2.000000095)
# R. Ahlrichs, Sept. 93
*
   8  s
  254477.80704      .23386945693E-03
  38131.797054      .18142601800E-02
  8675.2930607      .94363925721E-02
  2455.0099848      .38343639367E-01
  799.16217787      .12459194837
  286.90021489      .29489696029
  111.25413232      .41846149607
  43.864152636      .21633763420
   4  s
  279.32669173     -.23450908111E-01
  86.274732376     -.11080370027
  13.555756113      .53028965842
  5.6978112751      .51603516947
   2  s
  8.5636582615     -.38109545675
  1.3988296768      1.1991591436
   1  s
  .57288171116      1.0000000000
   1  s
  .90096171317E-01  1.0000000000
   1  s
  .34125885135E-01  1.0000000000
   6  p
  1306.4398864      .24277326185E-02
  309.25311441      .19544041017E-01
  98.996273963      .90651794553E-01
  36.756916451      .25699279154
  14.566657077      .40935504891
  5.8739937432      .23729388849
   3  p
  22.890999695     -.28166026613E-01
  3.0855001822      .56034120148
  1.2132329118      .98119019650
   1  p
  .44931680699      1.0000000000
   4  d
  43.720074476      .13622964026E-01
  12.391242652      .78935180133E-01
  4.2639442006      .23833840000
  1.5525221790      .39526851122
   1  d
  .53761929485      .41061717056
   1  d
  .16493173074      .24440410795
*
cr TZV.5D
# cr    (17s10p6d) / [6s3p3d]     {842111/631/411}
# SCF energy is    -1043.2888387328 a.u. (virial theorem =  1.999999997)
# optimized for atomic state Cr(5D)
# R. Ahlrichs, Sept. 93
*
   8  s
  253660.85232      .23066652282E-03
  38032.052406      .17879328367E-02
  8656.7556522      .92933459688E-02
  2451.0794344      .37728753285E-01
  798.42749974      .12246575850
  286.83784069      .28961028894
  111.29538753      .41099010689
  43.892621395      .21280135087
   4  s
  278.89827829     -.24553319302E-01
  86.169063408     -.11577382720
  13.580977310      .55183488277
  5.7182677383      .54140302958
   2  s
  8.5456559965     -.23446904125
  1.4138560224      .73035963156
   1  s
  .59800383008      1.0000000000
   1  s
  .10009400925      1.0000000000
   1  s
  .37239900162E-01  1.0000000000
   6  p
  1311.8053785      .24222964979E-02
  310.52596567      .19509195301E-01
  99.408023508      .90568115347E-01
  36.914284602      .25725208168
  14.632236276      .41105916745
  5.9075288378      .24016886547
   3  p
  22.693425753     -.28438919662E-01
  3.1127382148      .55285565670
  1.2402966665      .97992343436
   1  p
  .47188473749      1.0000000000
   4  d
  49.993789912      .11547192018E-01
  14.330979346      .69494663177E-01
  4.9889329346      .22198003142
  1.8672107034      .39505606400
   1  d
  .68091434009      .42232763208
   1  d
  .22563747419      .22240346395
*
$end
Modified: Fri May 13 16:00:00 1994 GMT
Page accessed 5384 times since Sat Apr 17 22:06:31 1999 GMT