freqinput needs a check if oldchk is set and guess value if unset
polyluxus opened this issue · 0 comments
polyluxus commented
Using g16.freqinput
on a file where no chk
statement is present will produce a new file without oldchk
statement. Since the input depends on the presence of this file, Gaussian will abort with an error.
If there is no chk
statement to construct the oldchk
statement from, test for a checkpoint file with the same basename and use this instead.
This is especially an issue, since inputfiles submitted with g16.submit of this bundle don't necessary need a chk
statement, since the script will automatically add it. Using the wrong inputfile will then recreate this error.