On Fri,= May 9, 2014 at 10:20 PM, Moumita Bhattacharya <m.bhattacha= rya],[aggiemail.usu.edu> wrote:

Hi Brian,

Thank you for your suggestion. I am using=C2=A0b3lyp basis set and GenECP= nosym gfinput pop=3Dreg iop(6/7=3D3) keywords for generating the .cub file= and I use the standard orientation, obtained from geometry optimization, i= n this input file. I only know this method of finding MO's.=C2=A0

Thanks,

Moumita

=

On Fri, May 9, 2014 at 8:15 PM, Salter-Duke, Brian Ja= mes 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.bhatt= acharya-*-aggiemail.= usu.edu wrote:
>
> Sent to CCL by: "Moumita =C2=A0Bhattacharya" [m.bhattacharya= #%#aggiemail.usu.edu= ]
> Hello,
>
> I am trying to get the HOMO-LUMO of a square planar Ni complex using G= aussian.
> > 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 ge= ometry
> 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.>

--
=C2=A0 =C2=A0Brian Salter-Duke (Brian Duke) =C2=A0 Brian.Salter-Duke:-:monash.edu
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 Adjun= ct Associate Professor
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 Monash Institute of Pharmaceutica= l Sciences
=C2=A0 =C2=A0 =C2=A0 Monash University Parkville Campus, VIC 3052, Australi= a

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<= /div>--

Moumita Bhattacharya

Graduate Stude= nt

Dept. of Chem = & Biochem
Utah State University
USA

--
Moumita Bhattacharya
Gra= duate Student

Dept. of Chem = & Biochem
Utah State University
USA