I want to run a casscf calculation for indole (following J. Am. Chem. Soc. 1996, 118, 185-195) with a different basis set in molpro. I am facing this kind of error

ITE MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME

? Error

? Error in spin contamination check

? The problem occurs in mu_casci_spin_check

GLOBAL ERROR fehler on processor 0

How to solve this issue?

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