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Next: 16.2.2 Specifying closed-shell orbitals Up: 16.2 Defining the wavefunction Previous: 16.2 Defining the wavefunction   Contents   Index   PDF

16.2.1 Defining the number of occupied orbitals in each symmetry

OCC, $n_1,n_2,\ldots,n_8$

To avoid convergence problems in cases with high symmetry, this card should be included whenever the occupation pattern is known in advance. $n_i$ is the number of occupied orbitals in the irreducible representation $i$. The total number of orbitals must be equal to (elec+spin)/2 (see WF card). 2018-06-18