The atomic partial charge redistribution according to the Merz-Singh-Kollman scheme of charges production

The color scale shows differences: atomic charges of the neutral system minus atomic charges of the same electron-loss system (charge=+1). System's structure and geometry do not change. The sum of atomic charge changes is -1. The atomic charge change for Co is about 0.29. The charge of the cobalt atom changes inversely to the charge change of whole system
  1. Coordinate file with atomic charge differences (xyzq format).
  2. comparecharges.cpp Source code of the C program to read two g03 output files with MK calculations and to generate a coordinate xyz file with charge differences (the fifth column)
  3. td70pB3LYPZ00MK200.gjf
  4. td70pB3LYPZ00MK200.log
  5. td70pB3LYPZ00MK200.fchk
  6. td70pB3LYPZp1MK200.gjf
  7. td70pB3LYPZp1MK200.log
  8. td70pB3LYPZp1MK200.fchk