Next: Internal Coordinates
Up: Be Prepared
Previous: Atomic Coordinates
Contents
Index
We strongly recommend to create the coord file before
calling define, only for small molecules one should use the
interactive input feature of define. Set up the molecule by any
program you like and write out coordinates in the xyz-format
(XMol format), which is supported by most programs. Then use
the TURBOMOLE tool x2t to convert it into a
TURBOMOLE coord file (see Section 1.5.
TURBOMOLE