TURBOMOLE Users Forum
TURBOMOLE Modules => Statpt => Topic started by: antti_karttunen on May 07, 2007, 09:47:49 AM
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Hello,
we are trying to fix one cartesian component in a geometry optimization with statpt according to instructions given in
http://www.turbo-forum.com/index.php?topic=14.msg17#msg17 (http://www.turbo-forum.com/index.php?topic=14.msg17#msg17). Turbomole version is the latest 5.9.1
However, if we use the following format in the optimization, statpt just overwrites the "1 1 0" and continues optimizing all components.
$coord
0.0 0.0 0.0 p 1 1 0
...
...
$end
$optimize group is set to:
$optimize
internal off
cartesian on
What format should we use in $coord to fix chosen cartesian components with statpt? Define overwrites the fixed cartesian component definitions, too.
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Hello,
In 5.9.1 we have decided to change the format of specifying frozen Cartesian
coordinates for Statpt. Well, actually we did not exactly change it because it wasn't
working in the official release up to the and including the version 5.9 due to a bug ;D
In 5.9.1 it is now done the same way as for relax and similar way as for the internal
coordinates. You just have to specify "f" at the end of coordinate line:
$coord
0.0 0.0 0.0 p f
...
...
$end
and setting the $optimize group to:
$optimize
internal off
cartesian on
Sorry for the previous misleading post http://www.turbo-forum.com/index.php?topic=14.msg17#msg17 (http://www.turbo-forum.com/index.php?topic=14.msg17#msg17).
The reason was ... I was using the developer version and didn't cross check if this feature was also in the
official release >:(