Hello
i used the following code to do dual descriptor from cubeprop(), and then used vmd to visualize the cube results. it looks very nice. but i want to know, is there anyway can break down the result at atom level ( i mean to calculate each atom contribution to this results, like the fukui value or index).
memory 16GB
set {
basis def2-tzvp
scf_type df
cubeprop_tasks [‘DUAL_DESCRIPTOR’]
}
molecule {
0 1
O 2.38660 1.03340 0.00030
O -2.38680 1.03320 0.00030
C 1.20790 0.35310 -0.00020
C -1.20800 0.35290 -0.00030
C -0.00010 1.05040 -0.00030
C 1.20810 -1.04180 -0.00010
C -1.20790 -1.04190 0.00010
C 0.00020 -1.73920 0.00010
H -0.00750 2.13760 -0.00020
H 2.14590 -1.59070 0.00010
H -2.14210 -1.59720 0.00040
H 0.00030 -2.82540 0.00040
H 2.19980 1.98790 0.00020
H -3.11970 0.39370 0.00040
}
E, wfn = energy(‘PBE0’, return_wfn=True)
fchk(wfn, “orbital.fchk”)
cubeprop(wfn)