CCL Home Page
Up Directory CCL ti
$basis
*
ti TZV
# ti    (17s10p6d) / [6s3p3d]     {842111/631/411}
# SCF energy is     -848.3896524405 a.u. (virial theorem =  2.000000028)
# calculation performed in Oh-symmetry with 3d-occupation eg**2
# R. Ahlrichs, Sept. 93
*
   8  s
  211575.69025      .23318151011E-03
  31714.945058      .18079690851E-02
  7217.5476543      .93984311352E-02
  2042.9394247      .38156853618E-01
  665.12896208      .12374757197
  238.74942264      .29208551143
  92.508691001      .41226800855
  36.403919209      .21090534061
   4  s
  232.72624607     -.24920140738E-01
  71.791209711     -.11746490087
  11.158534615      .56503342318
  4.6548135416      .56211101812
   2  s
  6.8034629174     -.23011425503
  1.1201076403      .72103186735
   1  s
  .48080118839      1.0000000000
   1  s
  .85157274977E-01  1.0000000000
   1  s
  .32657477046E-01  1.0000000000
   6  p
  1063.1474732      .24690839320E-02
  251.56507061      .19773345523E-01
  80.408554854      .90987976672E-01
  29.768193269      .25559900413
  11.736830556      .40489386764
  4.7142375230      .23693402558
   3  p
  17.796803704     -.27878639615E-01
  2.4272698680      .55672914668
  .96823445537      1.0055447350
   1  p
  .37056694165      1.0000000000
   4  d
  37.713384723      .11513835092E-01
  10.692931184      .67246343996E-01
  3.6728446990      .21484207775
  1.3588590303      .38890892779
   1  d
  .49213295253      .43040835243
   1  d
  .16330520653      .23253305465
*
$end
Modified: Fri May 13 16:00:00 1994 GMT
Page accessed 5387 times since Sat Apr 17 22:06:42 1999 GMT