CCL: orbital permutation
- From: "V ronique LEGRAND"
<vflegrand++free.fr>
- Subject: CCL: orbital permutation
- Date: Thu, 9 Apr 2009 06:34:10 -0400
Sent to CCL by: "V ronique LEGRAND" [vflegrand,+,free.fr]
Hello every body,
I have to permute some orbitals to build a radical in the correct way. I
suceeded to reorganize the orbitals (the ouput list them correctly). But I
decided to check it with an NBO analysis, to be sure the occupancy of orbitals
are really what I want. But it was like I made no permutation at all.
I realized my permutation like this:
#P UB3LYP/6-311+G(d,p) guess=(permute) scf =(tight)
title
0 2
molecule description
1-401,556-577,424-555,402-423,578-891
1-401,556-577,424-555,402-423,578-891
Then I tried to take the checkpoint of the permutation and make an NBO on it :
#P UB3LYP/6-311+G(d,p) SP GFPrint GFinput Guess=read geom=check GFinput
Scf=Tight iop(5/14=2)
Maxdisk=50000000 Pop=(Full,NBO)Test
I tried also to perform the permutation and the NBO in the same time:
#P UB3LYP/6-311+G(d,p) SP guess=(permute) GFPrint GFinput Scf=Tight iop(5/14=2)
Maxdisk=50000000 Pop=(Full,NBO)Test
or
#P UB3LYP/6-311+G(d,p) guess=(permute,cards) GFPrint GFinput Scf=Tight
iop(5/14=2)
Maxdisk=50000000 Pop=(Full,NBO)Test
The results of orbitals occupancy show me the permutation wasn't done. My
molecule is like at the begin when the permutation wasn't already done.
If someone could tell me how to check if a permutation was really performed.
Thanks a lot in advance
Veronique L