Input for GASCI wave function
Posted: 14 Sep 2016, 13:16
I was trying to calculate a GASCI wave function using the LUCITA module, but the calculation is failing after finishing the ROHF calculation. I'm beginning with an ROHF calculation with multiplicity=11 and then proceeding to a GASCI calculation with multiplicity=1.
I'm receiving two errors:
Thanks,
Patrick
I'm receiving two errors:
I'm not sure why it thinks that there are no configurations or why it thinks that there was an RHF calculation.SIRSET-ERROR, NCONF .le. 0 : NCONF = 0
SIRSET-ERROR, NASHT .gt. 1 inconsistent with RHF calculation
Thanks,
Patrick