MRCI via MOLCAS 4.0
Hi,
I have gotten around the 300-vertex limit in attempting MRCI
calculations. I have been successful with MRCI calculations
with up to 3 reference configurations. But when I try 6,
as this guga.input file shows...
&GUGA &END
Electrons
23
Spin
2
*Symmetry
* 4
Inactive
9
Active
5
Reference
6 5
21200
21020
21002
01220
01211
01202
End of Input
GUGA runs without incident, but MRCI crashes thus:
------------------------------------------------------------
MR SDCI CALCULATION.
------------------------------------------------------------
CONVERGENCE STATISTICS:
ITER NVEC ENERGIES LOWERING RESIDUAL SEL.WGT CPU(S) CPU TOT
Error in IJKL IVL.
STOP 20
Any idea what is wrong?
Thanks for the help,
Keith Kuwata