Is it possible to calculate the Mulliken overlap populations between atoms?
Posted: Sat May 11, 2013 6:00 am
Hello:
is it a direct method to calculate the Mulliken overlap populations between atoms with CHGCAR file? And how to do that? Thank you!
is it a direct method to calculate the Mulliken overlap populations between atoms with CHGCAR file? And how to do that? Thank you!