Details
When attempting to automatically generate a z-matrix for a molecule with a
number of bonds with bond angles close to 180 degrees, the z-matrix generator
can get confused and place molecules on top of one another.
A related problem is that, although gamess can read in and handle z-matricies
with variable names longer than 8 characters, at some point before the output
is
generated the names are truncated down to 8 characters . |
Details
When attempting to automatically generate a z-matrix for a molecule with a
number of bonds with bond angles close to 180 degrees, the z-matrix generator
can get confused and place molecules on top of one another.
A related problem is that, although gamess can read in and handle z-matricies
with variable names longer than 8 characters, at some point before the output
is
generated the names are truncated down to 8 characters . |