Posted by Roy Tan on July 05, 2013 at 08:20:03:
Hi,
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.
Roy
&SEWARD &END
Title= I-N
*** Symmetry= xy
Basis set
H.ANO-L-VDZP
H1 0.0 0.0 0.0 Angstrom
H2 0.0 0.0 0.74 Angstrom
End of basis
End of Input
&SCF
&MOTRA
Lumorb
Frozen= 0
&GUGA
NactEl= 2
Spin= 3
Active= 2
&MRCI
SDCI