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16.4 Rotating pairs of orbitals

ROTATE, $orb_1.sym,orb_2.sym,angle$

Performs a $2\times 2$ rotation of the initial orbitals $orb_1$ and $orb_2$ in symmetry sym by angle degrees. With angle$=0$ the orbitals are exchanged. See MERGE for other possibilities to manipulate orbitals. In UHF, only the $\beta$-spin orbitals are rotated.


P.J. Knowles and H.-J. Werner
molpro-support@tc.bham.ac.uk
Mar 8, 2000