The index order used for the diagonal blocks is inconsistent with the definition of the obd density matrix we have used, that is,
rho^q_p = <tilde(psi)|a_p^\dagger a_q|psi>. This leads to errors in the static dipole moment when using complex orbitals from Quest. Correcting the index order solves this problem. This index order is consistent with the index order used in the rnoccd code.
The index order used for the diagonal blocks is inconsistent with the definition of the obd density matrix we have used, that is, rho^q_p = <tilde(psi)|a_p^\dagger a_q|psi>. This leads to errors in the static dipole moment when using complex orbitals from Quest. Correcting the index order solves this problem. This index order is consistent with the index order used in the rnoccd code.