There is an issue on the Molpro side, where we need to be careful that the FCIDUMP file is actually printing out the orbital ordering which we specified. In the case of rotating orbitals, if one uses the merge subprogram from Molpro, then one needs to add the save and orbital commands.
This is usually not the case when rotating orbitals around using the multi subprogram.
A zeroth-order way to ensure that the FCIDUMP looks reasonable is to look at the one-body integrals and see that the localized orbitals which should be closest to each other (i.e. < 8 | 9 >) gives a reasonable value compared to other orbitals that are not so close.
There is an issue on the Molpro side, where we need to be careful that the FCIDUMP file is actually printing out the orbital ordering which we specified. In the case of rotating orbitals, if one uses the merge subprogram from Molpro, then one needs to add the save and orbital commands. This is usually not the case when rotating orbitals around using the multi subprogram. A zeroth-order way to ensure that the FCIDUMP looks reasonable is to look at the one-body integrals and see that the localized orbitals which should be closest to each other (i.e. < 8 | 9 >) gives a reasonable value compared to other orbitals that are not so close.