Dear Pengfei,
Unfortunately, we did modify the double bonds and in that process, the
hydrogens got deleted and we had to manually add the same (in Gaussian).
Is there any way, we can still use the output files.
option 1: can we substitute the names of the atoms from the input file into
the fchk file? If yes, how can it be done?
option 2: would it work if i carried out the steps from start till the
creation of fchk file and skip the last step (with large_mk.com)?
option 3: redo completely..!
It has taken about 15 days to get these results, I am just hoping that
there is a way, in which it can be fixed.
Thank you,
Reagards,
Prasanth.
In response to Pengfei's response
---
Hi Prasanth,
The warning message speaks for itself:
"pymsmt.exp.pymsmtError: The coordinates number in fchk file are not
consistent with the atom number."
Check whether you had modified the Gaussian input files by adding or
deleting any atoms from the original files.
Either adding, deleting, or re-numbering the atoms in the Gaussian input
files can cause error.
Hope it helps,
Pengfei.
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Received on Wed Feb 06 2019 - 02:30:02 PST
