Posted by Steven Vancoillie on September 10, 2015 at 09:10:47:
In Reply to: Overlap integral calculation between two 4f orbitals of lanthanides posted by Tulika Gupta on July 30, 2015 at 05:59:12:
: I am curious to calculate the overlap integral between two 4f orbitals of lanthanide in a di-lanthanide complex.Could anyone please help me out?
There is an example program in Tools/popan/ that reads the overlap integrals from the one-electron integral file. You could probably adapt it to find the overlap between MOs.
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