CCL Home Page
Up Directory CCL p
$basis
*
p TZV
# p     (14s9p) / [5s4p]     {73211/6111}
# SCF energy is     -340.7095147654 a.u. (virial theorem =  2.000000000)
# A. Schaefer, Aug. 93
*
   7  s
  52426.999233      .55207164100E-03
  7863.2660552      .42678595308E-02
  1789.5227333      .21931529186E-01
  506.27300165      .85667168373E-01
  164.60698546      .24840686605
  58.391918722      .46336753971
  21.643663201      .35350558156
   3  s
  99.013837620      .21895679958E-01
  30.550439817      .95650470295E-01
  5.4537087661     -.29454270186
   2  s
  2.6503362563      1.3294381200
  1.2726688867      .66109396473
   1  s
  .31645005203      1.0000000000
   1  s
  .11417466938      1.0000000000
   6  p
  472.27219248      .25710623052E-02
  111.58882756      .20250297999E-01
  35.445936418      .91580716787E-01
  12.990776875      .25749454014
  5.0486221658      .42862899758
  1.9934049566      .34359817849
   1  p
  .66527284430      1.0000000000
   1  p
  .25516832128      1.0000000000
   1  p
  .90357762251E-01  1.0000000000
*
p TZVE
# p     (15s9p) / [6s4p]     {732111/6111}
# SCF energy is     -340.7096080014 a.u.  (virial theorem =  2.000012932)
# A. Schaefer, Aug. 93
*
   7  s
  52426.999233      .55207164100E-03
  7863.2660552      .42678595308E-02
  1789.5227333      .21931529186E-01
  506.27300165      .85667168373E-01
  164.60698546      .24840686605
  58.391918722      .46336753971
  21.643663201      .35350558156
   3  s
  99.013837620      .21895679958E-01
  30.550439817      .95650470295E-01
  5.4537087661     -.29454270186
   2  s
  2.6503362563      1.3294381200
  1.2726688867      .66109396473
   1  s
  .34031545182      1.0000000000
   1  s
  .15526411217      1.0000000000
   1  s
  .78582895755E-01  1.0000000000
   6  p
  472.27219248      .25710623052E-02
  111.58882756      .20250297999E-01
  35.445936418      .91580716787E-01
  12.990776875      .25749454014
  5.0486221658      .42862899758
  1.9934049566      .34359817849
   1  p
  .66527284430      1.0000000000
   1  p
  .25516832128      1.0000000000
   1  p
  .90357762251E-01  1.0000000000
*
p 83211_6111
# p     (15s9p) / [5s4p]     {83211/6111}
# SCF energy is     -340.7133455081 a.u. (virial theorem =  1.999999999)
# A. Schaefer, Aug. 93
*
   8  s
  114752.65009      .21079454042E-03
  17200.458115      .16348772067E-02
  3914.5917864      .85115601973E-02
  1108.1531177      .34726828975E-01
  360.92873625      .11417601531
  129.85407531      .28266542992
  49.943928031      .45424155087
  19.638337952      .30109999264
   3  s
  99.944417746      .23073660957E-01
  30.841804644      .10215280567
  5.3128729809     -.33594651418
   2  s
  2.6107040897      1.2972883911
  1.2819791391      .67963275555
   1  s
  .31972984350      1.0000000000
   1  s
  .11516711139      1.0000000000
   6  p
  472.26282006      .25711625977E-02
  111.58985528      .20249902025E-01
  35.447110054      .91576495433E-01
  12.991481012      .25748333341
  5.0488118207      .42865611011
  1.9933675800      .34360995986
   1  p
  .66516172037      1.0000000000
   1  p
  .25515480266      1.0000000000
   1  p
  .90366126907E-01  1.0000000000
*
p 74211_6111
# p     (15s9p) / [5s4p]     {74211/6111}
# SCF energy is     -340.7099541102 a.u. (virial theorem =  1.999999999)
# A. Schaefer, Aug. 93
*
   7  s
  52422.302379      .55499177554E-03
  7862.4028346      .42904908025E-02
  1789.3456119      .22045863611E-01
  506.34777379      .86024250904E-01
  164.13258486      .25065604384
  58.271492524      .46406525261
  21.693058823      .35469876003
   4  s
  247.68554852      .42245021010E-02
  73.599126350      .36550770222E-01
  27.471365920      .10064616975
  5.6442826290     -.31395190953
   2  s
  2.6461037546      1.4698752120
  1.2467692292      .66601121192
   1  s
  .31413446978      1.0000000000
   1  s
  .11336115228      1.0000000000
   6  p
  472.33022925      .26135081478E-02
  111.60187945      .20585993403E-01
  35.448210709      .93109825321E-01
  12.991398157      .26178526773
  5.0490913004      .43577056783
  1.9936219468      .34938438666
   1  p
  .66539035981      1.0000000000
   1  p
  .25520133481      1.0000000000
   1  p
  .90357538724E-01  1.0000000000
*
p 73211_51111
# p     (14s9p) / [5s5p]     {73211/51111}
# SCF energy is     -340.7099325891 a.u. (virial theorem =  1.999999999)
# A. Schaefer, Aug. 93
*
   7  s
  52426.999039      .55207164000E-03
  7863.2389139      .42678804982E-02
  1789.5189572      .21931478975E-01
  506.27424156      .85666715030E-01
  164.60690059      .24840815002
  58.391461573      .46336939019
  21.643444805      .35349868954
   3  s
  99.011550837      .21895391707E-01
  30.548913001      .95646948782E-01
  5.4538892551     -.29459157382
   2  s
  2.6489940417      1.3316222037
  1.2712073941      .65991494297
   1  s
  .31651535897      1.0000000000
   1  s
  .11419094056      1.0000000000
   5  p
  529.27310029      .22549489990E-02
  125.17235006      .17972969333E-01
  39.862008475      .83004610208E-01
  14.679040998      .24353122984
  5.7673010673      .43218557692
   1  p
  2.3172591042      1.0000000000
   1  p
  .89309091961      1.0000000000
   1  p
  .30505038988      1.0000000000
   1  p
  .10076416002      1.0000000000
*
$end
Modified: Fri May 13 16:00:00 1994 GMT
Page accessed 5305 times since Sat Apr 17 22:06:37 1999 GMT