Author Topic: Frozen Optimization  (Read 5997 times)

lanjh

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Frozen Optimization
« on: May 26, 2008, 04:32:35 AM »
Hello,
  I am confronted with  a problem about frozen of  cartesian coordinate. In my job, I freeze part of the atoms, but the results show that the frozen part also changed its sructure during the optimization. Can anyone tell me why? Here, the ridft method was used. The command is : jobex -ri -statpt >log & .
  My coord is as below:

 $coord
   -15.78808767711888      1.35706938996940     -3.58591149056990      h f
  -17.61294017544903     -2.68853415527876     -4.35987535060571      h f
  -12.15951239458491     -1.55255456462909      3.06823893688816      h f
  -16.99599222989750      4.24025085289978      5.74044436091013      c f
  -15.39752868349962      4.68080141266895      7.77384618675647      c f
  -11.81677370897370      3.85213291369811      5.08995592136968      c f
  -13.39515881508545      3.52153218811110      2.98403292463207      c f
  -12.80527409861645      4.47006559581400      7.43485806055160      c f
  -16.01029570329447      3.66491072005276      3.38488971914240      c f
  -19.01166685116698      4.36461646693453      5.95489371742607      h f
   -9.81358609914043      3.60474087822326      4.98393227778997      h f
  -11.53133421921200      4.74201553634997      8.99042384792719      h f
  -17.29748555237826      3.34930437082817      1.84765949604845      h f
  -12.40515490221742      2.80573120459908      0.33960319443931      c f
  -16.83489575303964     -6.26548153844764     -1.44995389633859      h f
  -16.15067865942639      5.16648735680266      9.58641058627900      h f
  -14.47581149870707      9.84340710082935     -6.82407731355550      h f
    3.93813148287267      6.42062078427965      0.06105253315403      h f
    3.71287145364918     -1.79434282355324      0.01368256590715      h f
   -7.05311008884949      3.43848966992064     -3.04511262832064      li
$end

The $optimize is following
 $optimize
   internal   off
   cartesian  on
   global     off
   basis      off   logarithm

In addition, my version of Turbo is V5.7. What is the problem with my jobs? Thanks
« Last Edit: May 26, 2008, 06:43:06 AM by lanjh »

uwe

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Re: Frozen Optimization
« Reply #1 on: May 26, 2008, 11:30:25 AM »
Hi,

freezing cartesian coordinates is not possible with statpt in Turbomole versions prior to 5.9.1

So you either have to use relax (no -statpt option for jobex) or update your Turbomole version.

Regards,

Uwe