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General Questions and Answers / Calculation of Slater-Koster Parameters
« on: January 17, 2011, 13:11 »
Hi
I wish to do a calculation in Quantumwise where I evaluate the interaction (hopping) integral between the pz orbital of carbon and the 6s orbital of gold. I can't figure out how to set up such a calculation in the program, and I was unable to find any documentation regarding this type of calculation in the manual.
I just wish a quick and dirty DFT calculation (no need for Wannier functions) where the system consists of a single carbon atom and a single gold atom separated by the bond distance of 1.8 Å. The appropriate Slater-Koster parameter is (sp-sigma). How do I calculate this?
Thanks in advance
su
I wish to do a calculation in Quantumwise where I evaluate the interaction (hopping) integral between the pz orbital of carbon and the 6s orbital of gold. I can't figure out how to set up such a calculation in the program, and I was unable to find any documentation regarding this type of calculation in the manual.
I just wish a quick and dirty DFT calculation (no need for Wannier functions) where the system consists of a single carbon atom and a single gold atom separated by the bond distance of 1.8 Å. The appropriate Slater-Koster parameter is (sp-sigma). How do I calculate this?
Thanks in advance
su