MOLPRO

38 QUASI-DIABATIZATION 275
The results are printed and stored in the following Molpro variables, provided the ENERGY
directive or the EADIA variable is found:
Results including the first-order orbital correction:
SMAT
UMAT
HDIA
MIXANG
The first nstate×nstate elements contain the state overlap matrix (bra
index rans fastest).
The first nstate × nstate elements contain the transformation matrix.
The first nstate · (nstate + 1)/2 elements contain the lower triangle of
the diabatic hamiltonian.
Non-adiabatic mixing angle in degree. This is available only in the
two-state case.
The corresponding results obtained from the CI-vectors only (without orbital correction) are
stored in the variables [SMATCI], UMATCI, HDIACI, and MIXANGCI.
The way it works is most easily demonstrated for some examples. In the following input, the
wavefunction is first computed at the C 2v reference geometry, and then at displaced geometries.