Hi, Can anybody explain what is wrong with my MCSCF calculations of Th2 molecule? Details: runtyp=ENERGY cistep=ALDET. Active space is natural, since ECP removes 156 deep-core electrons, the rest 24 electrons must belong to two 6s orbitals (4 electrons) and to six 6p orbitals (12 electrons) and the rest 8 electrons are certainly active (can take part in chemical bonding) and are dietributed over two 7s, ten 6d, fourteen 5f and six 7p orbitals. Thus, in $DET I specify NCORE=8 (6s and 6p) NACT=32 NELS=8. The result is abnormal end without any information in out file. I tried to use various initial orbitals such as HCORE oe after RHF or UHF run of this molecule, I also shanged MULT (1 or 3). The results were the same. Three pairs of INPUT and OUT files are attached.
Sincerely, ryz
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