[molpro-user] Inactive OPTG

[H. -J. Werner]

This does not work with xyz input, since in this case the program
uses 3N coordinates and symmetric displacement coordinates. It
works, however, if you specify the geometry as cartesian Z-matrix,
see appended example. Note that freezing certain coordinates can
lead to symmetry changes, and therefore nosym may be needed.
Constraints on certain coordinates can also be introduced using
the Slapaf optimizer, see manual.
H.-J. Werner


geometry={nosym;
 O ,,  ax1,ay1,az1
 H1,,  ax2,ay2,az2
 H2,,  ax3,ay3,az3
}

ax1=0
ay1=0
az1=-0.13
ax2=0
ay2=1.48
az2=1.03
ax3=0
ay3=-1.48
az3=1.03


{hf;wf,10,1,0}
optg;inactive,az1,az2,az3

On Mo, 11 Sep 2006, Yann Tambouret wrote:

>While running Molpro 2002.6:
>
>I need help with an optimization. I have my geometry described by XYZ 
>format, where the positions are variables.
>
>1) When I update the variables, the integral program is NOT called 
>automatically.
>
>2) When I select some of the variables used to describe the geometry as 
>INACTIVE, I get the following error:
>
> Variable H_12X specified on INACTIVE card is not a geometry parameter
> CURRENT STACK:      MAIN
>
>
>3) When choose INACTIVE,X1, for making the first atoms X position 
>frozen, I get the following statement:
>
> Inactive card ignored
>
>
>Any advice?
>-Yann
>
>
>-- 
>Yann P. Tambouret
>Boston University
>Department of Chemistry
>590 Commonwealth Avenue
>Boston, Massachusetts 02215
>Phone: (617) 353 2063
>Fax: (617) 353-6466
>Email: yannpaul[at]chem.bu.edu

-- 
Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 64400
Fax.: (0049) 711 / 685 64442
e-mail: werner at theochem.uni-stuttgart.de