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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