Created
July 10, 2018 19:34
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ORCA input file for CM5 charge calculations
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| !RKS M062X PMODEL | |
| %basis | |
| Basis _6_311G | |
| Pol _2df2pd | |
| end | |
| % output | |
| Print[P_hirshfeld] 1 | |
| end | |
| *xyzfile 0 1 inputABCD.xyz |
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Hi, Regarding partial charge (CM5) calculation, I am getting normalized CM5 in CM5charges.csv file of my metal complex of interest. I am guessing normalized because while sum all of my partial charges (CM5), it's total approximately zero, whereas my formal charge of complex is -8. Then I looked up the orca2CM5charges.py script, where in line 91: df['QCM5'] = np.array(cm5_charges) - np.mean(cm5_charges), which is designed to center the charges around zero, I guess.
As far as my understanding goes, qcm5= qHir+factor*(.....), which means CM5 charge would be the Hirshfield charge + correction factor. Also the summation of CM5 would be equal to summation of Hirshfield charges.
I am bit confused with line 91, do I need to normalize the CM5 charge or I can just use CM5 charge that I get from the equation? Thank you so much.