16.5 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, by default only the $\beta$-spin orbitals are rotated. The initial $\alpha$-spin orbitals can be rotated using

ROTATEA, $orb_1.sym,orb_2.sym,angle$

In this case ROTATEB is an alias for ROTATE.



molpro@molpro.net 2018-09-24