Hi all.
In early march, when “Conformer properties” was added,
it was decided to read “Input orientation” coords from
Gaussian log files in order to avoid duplicate entries
in “Conformers”, if scanning the files for “Coordinates”.
An extension that I particularly like is to read the fchk file
along with the log file, if both are present. This has one
drawback, as Gaussian will use the last type of coords,
e.g. “Standard orientation”, if both types are present in
the file. As a result, improper display of OM’s.
The situation is complicated by the variety of output
files due to options in the route card:
"#t" produces a file with only “Standard orientation"
while the “nosymm” option will only contain “Input …”.
”# " or “#p” without “nosymm” produces both types.
So, It thought it would be more appropriate to scan
for std coords in general and select input if "nosymm"
appears in the route card.
This change applies to OB-2.2.9 “gaussformat.cpp”.
At first sight, it does not affect conformers nor vibrations
animation and allows correct display of OM’s in Avogadro.
Patch is attached.
Regards,
Louis