From owner-chemistry@ccl.net Sun May 11 00:07:01 2014
From: "Salter-Duke, Brian James - brian.james.duke++gmail.com" <owner-chemistry,+,server.ccl.net>
To: CCL
Subject: CCL:G: Calculation of HOMO-LUMO for a square planar complex of Nickel
Message-Id: <-50077-140510215814-28851-9BGHuwkY1fveVVdk5+YRjQ,+,server.ccl.net>
X-Original-From: "Salter-Duke, Brian James -" <brian.james.duke^_^gmail.com>
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Date: Sun, 11 May 2014 11:58:03 +1000
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Sent to CCL by: "Salter-Duke, Brian James -" [brian.james.duke%gmail.com]
On Sat, May 10, 2014 at 03:47:49PM -0600, Moumita Bhattacharya m.bhattacharya]^[aggiemail.usu.edu wrote:
> Hi Brian,
> 
> Can you tell me how to run the type of calculation you were suggesting? How
> to start with an initial guess MO?

You always start with an initial guess. I'm a bit rusty with Gaussian,
but read the manual and find out to print the initial guess. Your then
use guess=alter to alter the order of MOs in the initial guess.

Brian.
 
> Thank you,
> 
> Moumita
> 
> 
> On Fri, May 9, 2014 at 10:20 PM, Moumita Bhattacharya <
> m.bhattacharya]_[aggiemail.usu.edu> wrote:
> 
> > Hi Brian,
> >
> > Thank you for your suggestion. I am using b3lyp basis set and GenECP nosym
> > gfinput pop=reg iop(6/7=3) keywords for generating the .cub file and I use
> > the standard orientation, obtained from geometry optimization, in this
> > input file. I only know this method of finding MO's.
> >
> > Thanks,
> >
> > Moumita
> >
> >
> >
> > On Fri, May 9, 2014 at 8:15 PM, Salter-Duke, Brian James 
> > brian.james.duke_-_gmail.com <owner-chemistry]_[ccl.net> wrote:
> >
> >>
> >> Sent to CCL by: "Salter-Duke, Brian James " [brian.james.duke||
> >> gmail.com]
> >> On Fri, May 09, 2014 at 07:55:28PM -0400, Moumita Bhattacharya
> >> m.bhattacharya-*-aggiemail.usu.edu wrote:
> >> >
> >> > Sent to CCL by: "Moumita  Bhattacharya" [m.bhattacharya#%#
> >> aggiemail.usu.edu]
> >> > Hello,
> >> >
> >> > I am trying to get the HOMO-LUMO of a square planar Ni complex using
> >> Gaussian.
> >> > > From my calculation I am getting d(xz) on the Ni contributing as
> >> HOMO, which is
> >> > not expected from a square planar complex. I am using the optimized
> >> geometry
> >> > for my calculation. Can anyone suggest what should I try differently?
> >> Isn't it
> >> > really weird to get d(xz) as the HOMO for sq. pl. geometry?
> >>
> >> How did you select you intial guess MOs? It is quite common for the
> >> algorithms used for the initial guess orbitals to not be the correct MOs
> >> for the RHF (UHF or ROHF) ground state. However, once selected, they can
> >> get frozen in so you do not get the correct ground state. You may have
> >> to swap the inital guess occupied and unoccupied orbitals until you get
> >> the ones that lead to the lowest energy.
> >>
> >> Brian.>
> >>
> >> --
> >>    Brian Salter-Duke (Brian Duke)   Brian.Salter-Duke:-:monash.edu
> >>                     Adjunct Associate Professor
> >>             Monash Institute of Pharmaceutical Sciences
> >>       Monash University Parkville Campus, VIC 3052, Australia>>
> >>
> >>
> >
> >
> > --
> > *Moumita Bhattacharya*
> > *Graduate Student*
> > *Dept. of Chem & Biochem*
> > *Utah State University*
> > *USA*
> >
> 
> 
> 
> -- 
> *Moumita Bhattacharya*
> *Graduate Student*
> *Dept. of Chem & Biochem*
> *Utah State University*
> *USA*

-- 
   Brian Salter-Duke (Brian Duke)   Brian.Salter-Duke+/-monash.edu
                    Adjunct Associate Professor
            Monash Institute of Pharmaceutical Sciences
      Monash University Parkville Campus, VIC 3052, Australia