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.

  • $\begingroup$ Hi Stack-delay, did you figure out how to do this, over the last ~5 months? $\endgroup$ Dec 31, 2021 at 1:31
  • $\begingroup$ Unfortunately I didn't. I suspect it is not possible, but I still don't know for sure. $\endgroup$ Jan 2, 2022 at 10:43
  • $\begingroup$ Your downvoting of almost every person's answers to your questions on this site might have discouraged them. I'm also hesitant to share this question to MOLPRO experts to help it get answered, out of fear that they might receive the same type of treatment. $\endgroup$ Jan 14, 2022 at 1:30
  • $\begingroup$ Hi Nike! Sorry to hear that you feel I'm abusing the downvote, that was never my intention. I would be happy to remove my two downvotes. Unfortunately the site seems to have locked both of them. Can you remove them for me? I would also have no problem with not using the downvote on mattermodeling in the future, if you think that is for the best. Cheers! $\endgroup$ Jan 14, 2022 at 16:41


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