We have just installed on our HP z820 station the soft of truhlar polyrate 2010 and need to begin with a simple usefull example with the status 6 in the .dat file , any help is kindly welcome
The problem resolved the file constructed for the reaction pathway of HAC with chlorine will be sent shortly on this site to use as example for who interested
for TST it works well for this type of reaction (file attached) but we still have a problem in case we use CVT and tunnelling the re is always an error like
"error reading checkpointfile for gradient" in the fu6 file and in the esp.82 file " The combination of multiplicity 1 and 57 electrons is impossible." evnthough the charge and multiplicity were introduced correctly in the .70 file see attached files for this exemple
the problem resolved
in section
*Start
Elec
2 0.0000
2 0.0000
.....
End
was absent
if the section (Elec...END) is not mentioned in the *start section the gaussrate program as default it calculate MEP as singlet !!!
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