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From: "Jim Kress" <ccl_nospam :: kressworks.com>
To: <chemistry :: ccl.net>
Subject: RE: Defining orbitals
Date: Tue, 14 Jun 2005 13:38:33 -0400
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Why not do an MCSCF calculation?  It would solve the single reference =
MP2
issues and allow you to examine all the states of interest.
=20
Jim


  _____ =20

From: Christopher Thompson [mailto:cdth :: unimelb.edu.au]=20
Sent: Monday, June 13, 2005 9:46 PM
To: chemistry :: ccl.net
Subject: CCL:Defining orbitals


David,

You interpreted my question correctly. Without going into the experiment =
in
detail ... we generate Li-(H2O)n clusters and record their infrared
spectrum. The source of Li- can potentially create Li- anions in more =
than
the lowest energy singlet state. It appears that the symmetry of the
clusters is not the same for different e spin states on the Li- ... an
excellent way to differentiate species in vibrational spectroscopy. It =
would
be nice to characterise the different triplet states comprehensively.

Cheers,
Chris

On 14/06/2005, at 3:40 AM, Shobe, David wrote:



Yes, but...I think he wants to study what would more correctly be called =
a
particular state of Li anion triplet.=20


=20
I don't remember how Gaussian treats the degeneracy of the three p =
orbitals.
If Gaussian just arbitrarily picks one of the three p orbitals, no =
special
manipulation is needed; but if the HOMO is a mixture of px, py, and pz =
it's
a different story...


=20

--David Shobe, Ph.D., M.L.S.


S=FCd-Chemie, Inc.


phone (502) 634-7409


fax (502) 634-7724



Don't bother flaming me: I'm behind a firewall.



From: Computational Chemistry List [mailto:chemistry-request :: ccl.net] On
Behalf Of Wayne Steinmetz


Sent: Friday, June 10, 2005 4:46 PM


To: chemistry :: ccl.net


Subject: CCL:Defining orbitals



The electrons belong to the entire atom and are not constrained to any
orbital.  One uses orbitals to construct the wave function.  One must be
sure that the set of orbitals, i.e. the basis set, is sufficiently =
flexible
to describe completely the molecular species.  You are dealing with an
atomic species so a polarization basis set is probably not needed.
=20
Wayne E. Steinmetz
Carnegie Professor of Chemistry
Woodbadge Course Director
Chemistry Department
Pomona College
645 North College Avenue
Claremont, California 91711-6338
USA
phone: 1-909-621-8447
FAX: 1-909-707-7726
Email: wsteinmetz :: pomona.edu
WWW: pages.pomona.edu/~wsteinmetz
=20
-----Original Message-----
From: Computational Chemistry List [mailto:chemistry-request :: ccl.net] On
Behalf Of Christopher Thompson
Sent: Thursday, June 09, 2005 6:09 PM
To: chemistry :: ccl.net
Subject: CCL:Defining orbitals
=20
Gday,
=20
I would like to do an MP2 calc on a Li- species in triplet state.
=20
With one electron in the s orbital and one in a p orbital,
how can you constrain the electron to say the px orbital?
=20
Cheers,
cdth :: unimelb.edu.au
=20
Christopher Thompson
Laser Spectroscopy Group
School of Chemistry
University of Melbourne


Dr Christopher Thompson
Laser Spectroscopy Group
School of Chemistry
University of Melbourne
VIC, Australia, 3010.
Ph. +61 3 8344 8163
Fax. +61 3 9347 5180



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<DIV dir=3Dltr align=3Dleft><SPAN class=3D125233717-14062005><FONT =
face=3DArial=20
color=3D#0000ff size=3D2>Why not do an MCSCF calculation?&nbsp; It would =
solve the=20
single reference MP2 issues and allow you to examine all the states of=20
interest.</FONT></SPAN></DIV>
<DIV dir=3Dltr align=3Dleft><SPAN class=3D125233717-14062005><FONT =
face=3DArial=20
color=3D#0000ff size=3D2></FONT></SPAN>&nbsp;</DIV>
<DIV dir=3Dltr align=3Dleft><SPAN class=3D125233717-14062005><FONT =
face=3DArial=20
color=3D#0000ff size=3D2>Jim</FONT></SPAN></DIV><BR>
<BLOCKQUOTE=20
style=3D"PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #0000ff 2px =
solid; MARGIN-RIGHT: 0px">
  <DIV class=3DOutlookMessageHeader lang=3Den-us dir=3Dltr align=3Dleft>
  <HR tabIndex=3D-1>
  <FONT face=3DTahoma size=3D2><B>From:</B> Christopher Thompson=20
  [mailto:cdth :: unimelb.edu.au] <BR><B>Sent:</B> Monday, June 13, 2005 =
9:46=20
  PM<BR><B>To:</B> chemistry :: ccl.net<BR><B>Subject:</B> CCL:Defining=20
  orbitals<BR></FONT><BR></DIV>
  <DIV></DIV>David,<BR><BR>You interpreted my question correctly. =
Without going=20
  into the experiment in detail ... we generate Li-(H2O)n clusters and =
record=20
  their infrared spectrum. The source of Li- can potentially create Li- =
anions=20
  in more than the lowest energy singlet state. It appears that the =
symmetry of=20
  the clusters is not the same for different e spin states on the Li- =
... an=20
  excellent way to differentiate species in vibrational spectroscopy. It =
would=20
  be nice to characterise the different triplet states=20
  comprehensively.<BR><BR>Cheers,<BR>Chris<BR><BR>On 14/06/2005, at 3:40 =
AM,=20
  Shobe, David wrote:<BR><BR>
  <BLOCKQUOTE><?fontfamily><?param Arial><?color><?param =
0000,0000,FFFF><?smaller><?x-tad-smaller>Yes,=20
    but...I think he wants to study what would more correctly be called =
a=20
    particular&nbsp;state of Li anion =
triplet.&nbsp;<?/x-tad-smaller><?/smaller><?/color><?/fontfamily></BLOCKQ=
UOTE>
  <BLOCKQUOTE><BR>&nbsp;<BR><?fontfamily><?param Arial><?color><?param =
0000,0000,FFFF><?smaller><?x-tad-smaller>I=20
    don't remember how Gaussian treats the degeneracy of the three p=20
    orbitals.&nbsp; If Gaussian just arbitrarily picks one of the three =
p=20
    orbitals, no special manipulation is needed; but if the HOMO is a =
mixture of=20
    px, py, and pz it's a different =
story...<?/x-tad-smaller><?/smaller><?/color><?/fontfamily></BLOCKQUOTE>
  <BLOCKQUOTE><BR>&nbsp;<BR><BR><?fontfamily><?param =
Arial><?smaller><?x-tad-smaller>--David=20
    Shobe, Ph.D., =
M.L.S.<?/x-tad-smaller><?/smaller><?/fontfamily></BLOCKQUOTE>
  <BLOCKQUOTE><BR><?fontfamily><?param =
Arial><?smaller><?x-tad-smaller>S=FCd-Chemie,=20
    Inc.<?/x-tad-smaller><?/smaller><?/fontfamily></BLOCKQUOTE>
  <BLOCKQUOTE><BR><?fontfamily><?param =
Arial><?smaller><?x-tad-smaller>phone=20
    (502) =
634-7409<?/x-tad-smaller><?/smaller><?/fontfamily></BLOCKQUOTE>
  <BLOCKQUOTE><BR><?fontfamily><?param =
Arial><?smaller><?x-tad-smaller>fax=20
    (502) =
634-7724<?/x-tad-smaller><?/smaller><?/fontfamily></BLOCKQUOTE>
  <BLOCKQUOTE><BR><BR><?fontfamily><?param =
Arial><?smaller><?x-tad-smaller>Don't=20
    bother flaming me: I'm behind a =
firewall.<?/x-tad-smaller><?/smaller><?/fontfamily></BLOCKQUOTE>
  <BLOCKQUOTE><BR><BR><B><?fontfamily><?param =
Tahoma><?smaller><?x-tad-smaller>From:<?/x-tad-smaller><?/smaller><?/font=
family></B><?fontfamily><?param Tahoma><?smaller><?x-tad-smaller>=20
    Computational Chemistry List [mailto:chemistry-request :: ccl.net] =
<?/x-tad-smaller><B><?x-tad-smaller>On Behalf Of =
<?/x-tad-smaller></B><?x-tad-smaller>Wayne =
Steinmetz<?/x-tad-smaller><?/smaller><?/fontfamily></BLOCKQUOTE>
  <BLOCKQUOTE><BR><B><?fontfamily><?param =
Tahoma><?smaller><?x-tad-smaller>Sent:<?/x-tad-smaller><?/smaller><?/font=
family></B><?fontfamily><?param Tahoma><?smaller><?x-tad-smaller>=20
    Friday, June 10, 2005 4:46=20
  PM<?/x-tad-smaller><?/smaller><?/fontfamily></BLOCKQUOTE>
  <BLOCKQUOTE><BR><B><?fontfamily><?param =
Tahoma><?smaller><?x-tad-smaller>To:<?/x-tad-smaller><?/smaller><?/fontfa=
mily></B><?fontfamily><?param Tahoma><?smaller><?x-tad-smaller>=20
    =
chemistry :: ccl.net<?/x-tad-smaller><?/smaller><?/fontfamily></BLOCKQUOTE>
  <BLOCKQUOTE><BR><B><?fontfamily><?param =
Tahoma><?smaller><?x-tad-smaller>Subject:<?/x-tad-smaller><?/smaller><?/f=
ontfamily></B><?fontfamily><?param Tahoma><?smaller><?x-tad-smaller>=20
    CCL:Defining =
orbitals<?/x-tad-smaller><?/smaller><?/fontfamily></BLOCKQUOTE>
  <BLOCKQUOTE><BR><BR><?fontfamily><?param Arial><?color><?param =
0000,0000,8080><?x-tad-smaller>The=20
    electrons belong to the entire atom and are not constrained to any=20
    orbital.&nbsp; One uses orbitals to construct the wave =
function.&nbsp; One=20
    must be sure that the set of orbitals, i.e. the basis set, is =
sufficiently=20
    flexible to describe completely the molecular species. &nbsp;You are =
dealing=20
    with an atomic species so a polarization basis set is probably not =
needed.<?/x-tad-smaller><?/color><?/fontfamily><BR><?fontfamily><?param =
Times New =
Roman><?bigger>&nbsp;<?/bigger><?/fontfamily><BR><?fontfamily><?param =
Arial><?color><?param 0000,0000,8080><?x-tad-smaller>Wayne=20
    E. =
Steinmetz<?/x-tad-smaller><?/color><?/fontfamily><BR><?fontfamily><?param=
 Arial><?color><?param 0000,0000,8080><?x-tad-smaller>Carnegie=20
    Professor of =
Chemistry<?/x-tad-smaller><?/color><?/fontfamily><BR><?fontfamily><?param=
 Arial><?color><?param 0000,0000,8080><?x-tad-smaller>Woodbadge=20
    Course =
Director<?/x-tad-smaller><?/color><?/fontfamily><BR><?fontfamily><?param =
Arial><?color><?param 0000,0000,8080><?x-tad-smaller>Chemistry=20
    =
Department<?/x-tad-smaller><?/color><?/fontfamily><BR><?fontfamily><?para=
m Arial><?color><?param 0000,0000,8080><?x-tad-smaller>Pomona=20
    =
College<?/x-tad-smaller><?/color><?/fontfamily><BR><?fontfamily><?param =
Arial><?color><?param 0000,0000,8080><?x-tad-smaller>645=20
    North College =
Avenue<?/x-tad-smaller><?/color><?/fontfamily><BR><?fontfamily><?param =
Arial><?color><?param 0000,0000,8080><?x-tad-smaller>Claremont,=20
    California =
91711-6338<?/x-tad-smaller><?/color><?/fontfamily><BR><?fontfamily><?para=
m Arial><?color><?param =
0000,0000,8080><?x-tad-smaller>USA<?/x-tad-smaller><?/color><?/fontfamily=
><BR><?fontfamily><?param Arial><?color><?param =
0000,0000,8080><?x-tad-smaller>phone:=20
    =
1-909-621-8447<?/x-tad-smaller><?/color><?/fontfamily><BR><?fontfamily><?=
param Arial><?color><?param 0000,0000,8080><?x-tad-smaller>FAX:=20
    =
1-909-707-7726<?/x-tad-smaller><?/color><?/fontfamily><BR><?fontfamily><?=
param Arial><?color><?param 0000,0000,8080><?x-tad-smaller>Email:=20
    =
wsteinmetz :: pomona.edu<?/x-tad-smaller><?/color><?/fontfamily><BR><?fontfa=
mily><?param Arial><?color><?param 0000,0000,8080><?x-tad-smaller>WWW:=20
    =
pages.pomona.edu/~wsteinmetz<?/x-tad-smaller><?/color><?/fontfamily><BR><=
?fontfamily><?param Times New =
Roman><?bigger>&nbsp;<?/bigger><?/fontfamily><BR><?fontfamily><?param =
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    =
Message-----<?/x-tad-smaller><?/fontfamily><BR><B><?fontfamily><?param =
Tahoma><?x-tad-smaller>From:<?/x-tad-smaller><?/fontfamily></B><?fontfami=
ly><?param Tahoma><?x-tad-smaller>=20
    Computational Chemistry List [mailto:chemistry-request :: ccl.net] =
<?/x-tad-smaller><B><?x-tad-smaller>On Behalf Of =
<?/x-tad-smaller></B><?x-tad-smaller>Christopher =
Thompson<?/x-tad-smaller><?/fontfamily><BR><B><?fontfamily><?param =
Tahoma><?x-tad-smaller>Sent:<?/x-tad-smaller><?/fontfamily></B><?fontfami=
ly><?param Tahoma><?x-tad-smaller>=20
    Thursday, June 09, 2005 6:09 =
PM<?/x-tad-smaller><?/fontfamily><BR><B><?fontfamily><?param =
Tahoma><?x-tad-smaller>To:<?/x-tad-smaller><?/fontfamily></B><?fontfamily=
><?param Tahoma><?x-tad-smaller>=20
    =
chemistry :: ccl.net<?/x-tad-smaller><?/fontfamily><BR><B><?fontfamily><?par=
am =
Tahoma><?x-tad-smaller>Subject:<?/x-tad-smaller><?/fontfamily></B><?fontf=
amily><?param Tahoma><?x-tad-smaller>=20
    CCL:Defining =
orbitals<?/x-tad-smaller><?/fontfamily><BR><?fontfamily><?param Times =
New =
Roman><?bigger>&nbsp;<?/bigger><?/fontfamily><BR><?fontfamily><?param =
Times New =
Roman><?bigger>Gday,<?/bigger><?/fontfamily><BR><?fontfamily><?param =
Times New =
Roman><?bigger>&nbsp;<?/bigger><?/fontfamily><BR><?fontfamily><?param =
Times New Roman><?bigger>I=20
    would like to do an MP2 calc on a Li- species in triplet =
state.<?/bigger><?/fontfamily><BR><?fontfamily><?param Times New =
Roman><?bigger>&nbsp;<?/bigger><?/fontfamily><BR><?fontfamily><?param =
Times New Roman><?bigger>With=20
    one electron in the s orbital and one in a p =
orbital,<?/bigger><?/fontfamily><BR><?fontfamily><?param Times New =
Roman><?bigger>how=20
    can you constrain the electron to say the px =
orbital?<?/bigger><?/fontfamily><BR><?fontfamily><?param Times New =
Roman><?bigger>&nbsp;<?/bigger><?/fontfamily><BR><?fontfamily><?param =
Times New =
Roman><?bigger>Cheers,<?/bigger><?/fontfamily><BR><?fontfamily><?param =
Times New =
Roman><?bigger>cdth :: unimelb.edu.au<?/bigger><?/fontfamily><BR><?fontfamil=
y><?param Times New =
Roman><?bigger>&nbsp;<?/bigger><?/fontfamily><BR><?fontfamily><?param =
Lucida Grande><?x-tad-smaller>Christopher=20
    Thompson<?/x-tad-smaller><?/fontfamily><BR><?fontfamily><?param =
Lucida Grande><?x-tad-smaller>Laser=20
    Spectroscopy =
Group<?/x-tad-smaller><?/fontfamily><BR><?fontfamily><?param Lucida =
Grande><?x-tad-smaller>School=20
    of Chemistry<?/x-tad-smaller><?/fontfamily><BR><?fontfamily><?param =
Lucida Grande><?x-tad-smaller>University=20
    of Melbourne<?/x-tad-smaller><?/fontfamily></BLOCKQUOTE>
  <BLOCKQUOTE><?fontfamily><?param Times New =
Roman><?bigger><BR><?/bigger><?/fontfamily></BLOCKQUOTE><?fontfamily><?pa=
ram Lucida Grande><?smaller>Dr=20
  Christopher Thompson<BR>Laser Spectroscopy Group<BR>School of=20
  Chemistry<BR>University of Melbourne<BR>VIC, Australia, 3010.<BR>Ph. =
+61 3=20
  8344 8163<BR>Fax. +61 3 9347=20
5180<?/smaller><?/fontfamily><BR></BLOCKQUOTE></BODY></HTML>

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