I am trying to calculate the transfer integral between a dimer. The structures are from x-ray diffraction so I have not optimized them. My input line contains:
# p ub3lyp/6-311g(d,p) nosymm counterpoise=2 scf=(tight) IOP(3/33=1) IOP(2/15=1) NoRaff IOP(2/12=3)
2 1 1 2 1 2
I am a synthetic chemist and I have done some computational work but I am new to this. If someone can walk me through it or suggest a simple example then I would appreciate it. I have attached the method I am using. The part I am confused about it what are the names of the matrices in the .out file that correspond to the ones mentioned in the paper (Hao, Sao, and Cao) and how do I do the transformation that is illustrated there (step 3)? Thank you for your help!
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