[molpro-user] Disabling Spin symmetry

G Mahesh gmahesh at students.iiserpune.ac.in
Wed Sep 25 06:42:56 BST 2013

Dear All,

Is it possible to do CASSCF (or even HF) calculation with out using spin
symmetry at all with MOLPRO...??

For example, in the case of Oxygen molecule if I do HF or CASSCF
calculation without specifying the multiplicity, it should give the energy
of lowest triplet state which is the ground state of Oxygen.
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