43.8 Permuting orbitals

ORBPERM,$i_1$,...,$i_{mact}$;

Permutes the orbitals in the valence bond wavefunction and changes their phases according to $\phi_j'={\rm sign}(i_j)\phi_{{\rm abs}(i_j)}$. The guess may be further modified using the GUESS keyword. Also the structure coefficients will be transformed according to the given permutation (note that the configuration list must be closed under the orbital permutation for this to be possible).


molpro@molpro.net 2018-10-23