Respected computational chemists,
I am a beginner at
computational chemistry.
I want to perform a broken-symmetry
calculation in order to find the exchange interactions in my
Dy-MOF(metal-organic frameworks) Using gaussian09 or ORCA or ADF. I tried for a
Di-nuclear complex but i dont get how to do the same for a MOF, should i use the
assymetric unit only or more number of atoms somehow?
please help! Thanks
in advance
Contact: +91-9691888500
IISER Bhopal