6.30. PIO analysis window

Set up and execute PIO (Paired Interacting Orbitals) analysis by GAMESS or Gaussian.

  1. Click the fragment
Set
Specify a fragment. Click A to select it, then click B, then click the Set button.
Reset
Release the setting of the fragment.
  1. Save ab.inp
Save
Outputs and saves data files for coalescing AB and solitary systems A and B.
Edit
Edit the data file.
  1. Gamess/GAMESS Exec
Gauss/GAMESS
Perform calculation by Gaussian/GAMESS.
GenG
Create a batch file.
GENP
Create a data file for PIO.
  1. PIO
PIO
Perform PIO calculation.
ISPC

For the specified number of peaks, enter the wavelength and oscillator strength values in the figure. (From long wavelength side)

0
We will make PIO using all molecular orbits of A and B fragments.
1
We will create PIO using only occupied molecular orbital of both A and B fragments. It expresses overlap repulsion (closed-shell repulsion) working between both fragments.
2
We will create a PIO using only the occupied molecular orbital of A and the empty molecular orbital of B. It expresses the delocalization of electrons from A to B.
3
We will create PIO using only A 's empty molecular orbital and B occupied molecular orbital. It expresses the delocalization of electrons from B to A.
Edit
Edit the output file (extension out) by PIO.
Sum.
Display summary.
Edit
Edit the output file (extension log) by PIO.
MO
Opens a command window for displaying molecular orbits. For information on the molecular orbital display function, please see MO Plot window.
Close
Close this window.