Posted by Roy Tan on July 05, 2013 at 08:20:03:
I am learning to use the MRCI program in Molcas. I run a test by using H2 molecule in triplet state. Below is my input. I keep getting an error at the GUGA part showing "some internal inconsistency ..."
Could you please figure out this problem? Any suggestion and comment is highly appreciated.
*** Symmetry= xy
H1 0.0 0.0 0.0 Angstrom
H2 0.0 0.0 0.74 Angstrom
End of basis
End of Input
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