[molpro-user] MRCI and OPTG
wielgus at mml.ch.pwr.wroc.pl
Sat Feb 11 18:02:42 GMT 2006
Dear MOLPRO Users,
I have a very confusing problem with OPTG for MRCI. I was succesful when
doing these calculations for B2 and C2 dimers, but then I tried N2, O2
and F2, and they crash in (for me) an unusual way:
SCF ERROR: NO ORBITAL RECORD FOUND
Each case is started correctly (SEWARD > RHF > MULTI > MULTI > CI), then
the OPTG code is switched on (bond is changed), then SEWARD another
time, then RHF... and crash with the above error.
Let me point this one more time: for carbon it's OK, I copied my input
to the input for fluorine, only changed number of electrons, so it
should be fine, right? The only 'technical' difference between these two
files is that for C I do MULTI once, and for F twice.
Could you take a look on my attached input file? Can you see a problem?
(I also tried to delete all ORBITAL and NATORB specifications to let
MOLPRO do it by default, but it was not very helpful...)
Thank you for help in advance,
More information about the Molpro-user