Posted by weina du on March 18, 2008 at 14:14:00:
We have a question about the vertical excited state calculation which you have already gave an exampel in user's manual of version 6.4, on the page of 251.
We have executed an identical program file but found a little energy deviation about the states involved in the second rasscf module, comparing with the vertical
energy calculated with a similar program file containing only one rasscf module( the second rasscf module as mentioned before). The two rasscf moldues in the same file calculate information about 2 symmetries respectively. We inferred that the first one read orbital information from a former SCF calculation(.scforb) and the orital information the second one read results from the first rasscf calculation(.rasorb). We wonder wether we have analyzed the deviation in the right way. And if so, wether the deviation is minor enough to ignore and the results employing this method is reliable.