43.10.4 The TRANS keyword

TRANS,n$_{dim}$, i$_1$, ...i$_{n_{dim}}$, c$_{11}$, c$_{12}$, ...c $_{n_{dim}n_{dim}}$;

Specifies a general n $_{dim}\times n_{dim}$ transformation involving the MOs i$_1$, ...i$_{n_{dim}}$, specified by the $c$ coefficients. This may be useful for systems with a two- or three-dimensional irreducible representation, or if localized orbitals define the CASSCF wavefunction. Note that the specified transformation must always be orthogonal.


molpro@molpro.net 2018-11-18