Sent to CCL by: Agalya [agalya81]![gmail.com]
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Dear Gustavo,
I used b3lyp/6-31g* keywords
I dint specify UHF or UMP2 in my calculation. I dint specify any keywords
for unrestricted calculation.
With Regards,
Agalya
On 9/26/06, Gustavo Seabra gustavo.seabra * gmail.com <
owner-chemistry..ccl.net> wrote:
>
> Sent to CCL by: "Gustavo Seabra" [gustavo.seabra::gmail.com]
> Hi Agalya,
>
> How did you run those calculations? (keywords?) Are you explictly
> asking for unrestricted calculations for all systems? (UHF, UMP2,
> etc.)
>
> Gustavo.
>
> On 9/24/06, Agalya G agalya81,+,gmail.com <owner-chemistry|a|ccl.net>
> wrote:
> > Sent to CCL by: "Agalya G" [agalya81#%#gmail.com]
> > Dear CCL users,
> >
> > In my previous message i made typing mistakes.
> >
> > Kindly answer for this question.
> >
> > I have a querry regarding HOMO-LUMO gap for cation radical system.
> >
> > I have performed calculations for neutral, cation radical and dication
> systems.
> >
> > 1) For neutral system, I used ( Charge=0 and spin multiplicity=1)
> >
> > 2) For cation radical system, I used ( Charge=+1 and spin
> multiplicity=2)
> >
> > 3) For dication, I used (charge=+2 and spin multiplicity=1)
> >
> > For neutal and dication systems, in gaussian03 program, it gives
> Occupied and Virtual orbital energies with alpha spin.
> >
> > For cation radical system, it gives occupied and unoccupied orbital
> energies for both alpha and beta spins.
> >
> > My querry is, how to compare HOMO-LUMO energy gaps between these
> systems.
> >
> > How to get HOMO-LUMO gap for cation radical system, in case i want to
> compare this value with HOMO-LUMO energy gap with neutral and dication
> systems.
> >
> > Kindly give me some suggestions.
> >
> > With Regards,
> > Agalya>
>
>
>
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<div>Dear Gustavo,</div>
<div> </div>
<div>I used b3lyp/6-31g* keywords</div>
<div> </div>
<div>I dint specify UHF or UMP2 in my calculation. I
dint specify any keywords for unrestricted
calculation. </div>
<div> </div>
<div> With Regards,</div>
<div>Agalya<br><br> </div>
<div><span class="gmail_quote">On 9/26/06, <b
class="gmail_sendername">Gustavo Seabra gustavo.seabra * <a
href="http://gmail.com";>gmail.com</a></b> <<a
href="mailto:owner-chemistry..ccl.net";>owner-chemistry..ccl.net</a>
> wrote:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex;
MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Sent to CCL by:
"Gustavo Seabra" [gustavo.seabra::gmail.com]<br>Hi
Agalya,<br><br>How did you run those calculations? (keywords?) Are
you explictly
<br>asking for unrestricted calculations for all systems? (UHF,
UMP2,<br>etc.)<br><br>Gustavo.<br><br>On 9/24/06,
Agalya G agalya81,+,<a href="http://gmail.com";>gmail.com</a>
<owner-chemistry|a|ccl.net> wrote:<br>> Sent to CCL
by: "Agalya G" [agalya81#%#gmail.com]
<br>> Dear CCL users,<br>><br>> In my
previous message i made typing mistakes.<br>><br>>
Kindly answer for this question.<br>><br>> I have a
querry regarding HOMO-LUMO gap for cation radical system.<br>
><br>> I have performed calculations for neutral, cation
radical and dication systems.<br>><br>> 1) For neutral
system, I used ( Charge=0 and spin
multiplicity=1)<br>><br>> 2) For cation radical
system, I used ( Charge=+1 and spin multiplicity=2)
<br>><br>> 3) For dication, I used (charge=+2 and spin
multiplicity=1)<br>><br>> For neutal and dication
systems, in gaussian03 program, it gives Occupied and Virtual orbital energies
with alpha spin.<br>><br>
> For cation radical system, it gives occupied and unoccupied orbital
energies for both alpha and beta spins.<br>><br>> My
querry is, how to compare HOMO-LUMO energy gaps between these
systems.<br>><br>> How to get HOMO-LUMO gap for cation
radical system, in case i want to compare this value with HOMO-LUMO energy gap
with neutral and dication systems.
<br>><br>> Kindly give me some
suggestions.<br>><br>> With Regards,<br>>
Agalya<br><br><br><br<br<br<br<br><br>E-mail
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