Input for GASCI wave function

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lestrange
Posts: 5
Joined: 07 Dec 2015, 22:37
First name(s): Patrick
Last name(s): Lestrange
Affiliation: University of Washington
Country: United States

Input for GASCI wave function

Post by lestrange » 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:
SIRSET-ERROR, NCONF .le. 0 : NCONF = 0
SIRSET-ERROR, NASHT .gt. 1 inconsistent with RHF calculation
I'm not sure why it thinks that there are no configurations or why it thinks that there was an RHF calculation.

Thanks,
Patrick
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gasci_30852.in1.out
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