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?