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$basis
*
cu TZV
# cu    (17s10p6d) / [6s3p3d]     {842111/631/411}
# SCF energy is    -1638.9191629234 a.u. (virial theorem =  2.000000036)
# R. Ahlrichs, Sept. 93
*
   8  s
  377518.79923      .22811766128E-03
  56589.984311      .17688035931E-02
  12878.711706      .91993460227E-02
  3645.3752143      .37411016434E-01
  1187.0072945      .12189873737
  426.46421902      .28983900714
  165.70660164      .41531872174
  65.598942707      .21905799287
   4  s
  414.41265811     -.24682525053E-01
  128.32056039     -.11716827406
  20.622089750      .55301315941
  8.7821226045      .52242718609
   2  s
  13.741372006     -.22736061821
  2.2431246833      .71761210873
   1  s
  .89370549079      1.0000000000
   1  s
  .10836699534      1.0000000000
   1  s
  .38806178058E-01  1.0000000000
   6  p
  2034.7596692      .23524822298E-02
  481.90468106      .19134070751E-01
  154.67482963      .90171105278E-01
  57.740576969      .26063284735
  23.099052811      .42093485770
  9.3882478591      .24344615121
   3  p
  37.596171210     -.28991094530E-01
  5.1240690810      .54919083831
  2.0119996085      .93793330488
   1  p
  .73860686002      1.0000000000
   4  d
  74.129460637      .14363216676E-01
  21.359842587      .86628177096E-01
  7.4995240537      .25631430541
  2.7601394169      .40374062368
   1  d
  .95362061236      .39427042447
   1  d
  .28420862520      .23091146816
*
cu TZV.2D
# cu    (17s10p6d) / [6s3p3d]     {842111/631/411}
# SCF energy is    -1638.9109300601 a.u. (virial theorem =  1.999999986)
# optimized for atomic state Cu(2D)
# R. Ahlrichs, Sept. 93
*
   8  s
  377990.40619      .22814325674E-03
  56662.314398      .17689335268E-02
  12895.481145      .91999304080E-02
  3650.1728620      .37415218711E-01
  1188.6131299      .12192278332
  427.12902406      .28990712574
  165.99982498      .41598554872
  65.712626399      .22011738316
   4  s
  413.64316886     -.24756604253E-01
  128.13528109     -.11722278724
  20.673150024      .55032939910
  8.8248501484      .52550181776
   2  s
  13.703447530     -.22958831999
  2.2728580327      .71196397925
   1  s
  .93703214198      1.0000000000
   1  s
  .14124441779      1.0000000000
   1  s
  .49230864479E-01  1.0000000000
   6  p
  2041.6572921      .23462744914E-02
  483.53267261      .19090122477E-01
  155.20189341      .90026177083E-01
  57.941144271      .26064198141
  23.181609087      .42204948765
  9.4304735607      .24561582013
   3  p
  37.358819218     -.29262100319E-01
  5.1591600888      .54474574782
  2.0461525138      .93997424832
   1  p
  .76756844558      1.0000000000
   4  d
  81.343873931      .12612634765E-01
  23.586458044      .78302453270E-01
  8.3502869938      .24245116371
  3.1366343445      .40301569374
   1  d
  1.1266592481      .40385233526
   1  d
  .35881017078      .21680271748
*
$end
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Modified: Thu Sep 24 14:48:49 1998 GMT
Page accessed 5148 times since Mon Jun 21 02:26:52 1999 GMT