[molpro-user] CASPT2 error
sham at theochem.uni-stuttgart.de
Thu Jan 6 19:30:26 GMT 2011
You seem to be running rs2c calculations on excited states one by one.
Each of these calculations go through an initial internal CI (from where
the error comes). The calculation on 4-th state, the internal CI
calculates 4 roots (by default all lower roots upto the reqested root).
It may be possible that 4-th and 5-th roots are nearly degenerate causing
internal CI to converge slowly. Just check MCSCF state energies for 4-th
and 5-th state to see if this is the case.
Apart from increasing maxiti (which is likely to work in this case), you
may also try to use
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