Algorithm of FMO method[1]


                      (1)
where N is the number of fragments in target molecule.
Other properties such as electron populations and the dipole moment can be obtained in same manner.

              Fig. Flowchart of FMO calculation



Reference: [1] K. Kitaura et al., Chem. Phys. Lett., 313 (1999) 701




Last modified: Mon Nov 28 01:16:41 JST 2011