CCL:G: Orbital dipole using gaussian03
- From: "Robson Silva Oliboni" <rooliboni ..
gmail.com>
- Subject: CCL:G: Orbital dipole using gaussian03
- Date: Fri, 12 Feb 2010 13:37:10 -0500
Sent to CCL by: "Robson Silva Oliboni" [rooliboni%a%gmail.com]
Hi,
I'm trying to calculate the dipole moment of the individual molecular
orbitals using gaussian. For this, I use cubegen to generate a cube with the
appropriate molecular orbital, like
$ cubegen 0 MO=11 orbital.fchk orbital.cube 0 h
After this, I use cubman to calculate the proprieties of the cube (i. e., the
MO=11). After this, the results are
Alpha MO coefficients
SumAP= 7.3110397131 SumAN= -7.2921897843 SumA= 0.0188499288
CAMax= 0.3893020000 XYZ= -2.6240520000 0.3278460000 0.1474330000
CAMin= -0.3932980000 XYZ= -2.6240520000 -0.3922340000 -0.2126070000
DipAE= 0.0690202616 -7.8794546051 -4.7197939658
DipAN= -0.0000020000 0.0000000000 0.0000030000
DipA= 0.0690182616 -7.8794546051 -4.7197909658
But looking for the dipole moments of the individual occupied orbitals, they
don't make sense! I mean, don't agree at all with the dipole moment of the
molecule.
How this calculate (the dipole, using cubman) is made?
Thanks.
Robson
mail: rooliboni a gmail.com
Universidade Federal de Santa Catarina - UFSC