MCSCF error "initial guess has wrong spin/symmetry"
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Just Got Here
10:35:42 AM PST - Mon, Feb 23rd 2015
I am using version 6.1.1.
MCSCF method was used to calculate the grand state energy of a system with two atoms of manganese.
The calculation succeeded for all multiplicities below 11, but for multiplicity 11 exits with the error:
detci: initial guess has wrong spin/symmetry 0
What could be the possible solution of the problem?
And why this error occurs only for this value of multiplicity?