Is it possible to somehow calculate the inner product (or overlap) between the electronic wave-functions of excited states in Molpro? What I want to do is to compare the electronic wave-functions that I get from two different (although only slightly different) nuclear geometries, by calculating all inner products between pairs of excited states. In other words, what I'm looking for is a command that takes two different records—each storing $N$ wave-functions—and calculates the $N^2$ inner products. I'm using CASSCF and MRCI, but please share if there are any such functions in other programs too.


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