Posted by Valera Veryazov on October 15, 2010 at 11:25:57:
In Reply to: Optimizing specific states posted by Ignacio Fdez. Galván on October 15, 2010 at 10:39:51:
: In some cases, it is possible to identify an state, or distinguish between some of them by checking properties such as dipole moment, Mulliken populations, oscillator strengths... but this is also not perfect, and these properties can change a lot as the geometry change.
: What other strategy could one use? Is it possible to have something like a "wavefunction overlap" or "electron density overlap"?
In Molcas 7.6 (it will be released (hopefully) in a couple of months) we have a special tool CMOCORR which checking two orbital files, and reports possible changing of orbitals in active space..