TURBOMOLE Users Forum
TURBOMOLE Modules => Define => Topic started by: evgeniy on March 26, 2010, 05:58:40 PM
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Dear All,
I am wondering whether there is some way to leave cartesian
coordinates unaffected when generating internal coordinates.
Will the following work out:
1) Let's say I have a set of cartesians in file xyz
2) After running define and defining internal coordinates I get file coord.
In this file the cartesians are different from xyz, though
there is no change in geometry.
3) Will it work out if I now replace the cartesians in the file coord by the cartesians
from the file xyz and run dscf etc.
Many thanks!
Best regards,
Evgeniy