ACTIVE in XYZ optimizations

Rodolfo Briones rodbrio at mail.ciq.uchile.cl
Fri Dec 19 22:06:45 GMT 2003


Dear Molpro Users:

I have been trying to optimize partially some systems un cartesian coordinates.
(The position of an ion in a cluster of molecules)

But anyhow I use it the ACTIVE card is ignored.

Output:
________________________________________________________________________________
  ...
STARTING GEOMETRY OPTIMIZATION FOR HF-SCF

  CONVERGENCE THRESHOLDS: 0.300D-03 (STEP) 0.300D-03 (GRADIENT) 0.100D-05 
(ENERGY)
  MAX. NUMBER OF STEPS:          50

  *** Long output written to logfile 
/disk2/fito/molpro/NW_MP2_05_mini_F_Aug_opt_HF_X.log ***


  Active card ignored

  Making model hessian for cartesian coordinates

  Quadratic Steepest Descent - Minimum Search
_______________________________________________________________________________


Also tried: Variables instead of numerial coordinates (cx1=x.xxx, etc). 
With or without COORD=3N option

Molpro 2002.6 AthlonMP.

My input:
__________________________________________
  geomtyp=xyz
  geometry={nosym;noorient;angstroms;
  33
MP2_NW_05_Mini_Site01 geometry
  F                 -0.522811    0.111643    0.046520
  C                 -1.448154    0.959552   -3.509432
  C                 -0.946121    6.400164   -0.617083
...
}

basis=VDZ,F=AVTZ
hf;WF,132,1,0

optg;ACTIVE,X1,Y1,Z1;
!!coord,3N
______________________________________________________


Is it possible or I will have to transform my system to internal coordinates?.
Or there is something wrong?

Thanks in advance.

Rodolfo Briones





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