WFGRID

Having this file present will cause cluster to write the wavefunction of a given energy level to a file in the Gaussian cube format. The HOMO^4.1 is written out to WFHOMO00. Other levels are written out to WFHOMOxx, where xx is the number of the energy level relative to the HOMO.

     1      2         GRID MODE, FORMATTED FILE IN CUBE FORMAT
    26     26     26  NUMBER OF GRID POINTS
 -6.200  -6.200  -6.200  ORIGIN
  0.496   0.000   0.000  BASIS VECTOR 1
  0.000   0.496   0.000  BASIS VECTOR 2
  0.000   0.000   0.496  BASIS VECTOR 1
  1    NUMBER OF ORBITALS 
VAL    IF VALENCE GIVE                             INDEX WITH RESPECT TO HOMO
  0     FOR CORE STATES GIVE SPIN, REPRESENATION, BASIS INDEX

To have cluster create outputs for levels other than the HOMO you must change the number on the third last line to the number of orbitals you want output, and on the last line put a list of the levels you want numbered relative to the HOMO, e.g. HOMO is 0, LUMO^4.2 is 1, the level below the HOMO is -1, etc.