[molpro-user] Again, The problem occurs in cihdia!!
federica.maschietto at gmail.com
Tue Sep 16 23:09:10 BST 2014
Il giorno 16/set/2014, alle ore 13:33, federica maschietto <federica.maschietto at me.com> ha scritto:
> Dear Users, I just checked on my email and I noticed that I posted the wrong input!
But the question remains unchanged:
> Im performing a MRCI calculation on eclipsed ethane. The calculation stops, displaying this error
> ? Error
> ? Insufficient overlap
> ? The problem occurs in cihdia
> I did also the MCSCF calculation alone and this one worked:
> The output shows the energy values for the 4 different states, for each radial distance.
> I noticed another problem:
not only the MRCI calculation stops, but it doesn’t run for all the states: I would like the calculation to run for all the four states as for the MSCSF
> Do you know how this can be done?
> Thank you all,
> Best regards,
> this the input, ( still not working):
text,calculation ethane eclipsed;
C2 C1 r
H3 C2 ch C1 an
H4 C2 ch C1 an H3 120.0000
H5 C2 ch C1 an H3 -120.0000
H6 C1 ch C2 an H3 120.0000
H7 C1 ch C2 an H6 120.0000
H8 C1 ch C2 an H6 -120.0000
title,# Diss C2H6;
title,# MRCI C2H6;
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