CCL:G: molecular orbital coeficient
- From: "Jim Kress"
<ccl_nospam_-_kressworks.com>
- Subject: CCL:G: molecular orbital coeficient
- Date: Sun, 28 Aug 2011 13:04:44 -0400
Sent to CCL by: "Jim Kress" [ccl_nospam|,|kressworks.com]
Use Chemcraft
http://www.chemcraftprog.com/
Jim
> -----Original Message-----
> From: owner-chemistry+ccl_nospam==kressworks.com _ ccl.net
> [mailto:owner-chemistry+ccl_nospam==kressworks.com _ ccl.net] On Behalf
> Of Mina Haghdadi mhaghdadi2:-:yahoo.co.uk
> Sent: Sunday, August 28, 2011 1:13 AM
> To: Kress, Jim
> Subject: CCL:G: molecular orbital coeficient
>
> Dear Jussi,
> Thak you for answer, but I have seen in papers that pointed to molecular
> orbital coeficients that showed for every atoms in molecule. Is there any
> program to download that calculate from log.file theses coeficient or homo
> density?
> If anybody else has any information, I would be very pleased.
> Regards
> M.Haghdadi
>
>
> --- On Fri, 26/8/11, Jussi Lehtola jussi.lehtola^^^helsinki.fi <owner-
> chemistry*o*ccl.net> wrote:
>
>
> > From: Jussi Lehtola jussi.lehtola^^^helsinki.fi
> > <owner-chemistry*o*ccl.net>
> Subject: CCL:G: molecular orbital coeficient
> To: "Haghdadi, Mina " <mhaghdadi2*o*yahoo.co.uk>
> Date: Friday, 26 August, 2011, 12:18
>
>
>
> Sent to CCL by: Jussi Lehtola [jussi.lehtola###helsinki.fi] On Fri, 26 Aug
2011
> 06:54:27 +0100 (BST) "Mina Haghdadi mhaghdadi2||yahoo.co.uk"
<owner-
> chemistry _ ccl.net> wrote:
> >Hi,
> >
> >I would like know how can I find the molcular orbital coeficients in
> >output file of Gaussian. Ofcourse I use pop=regular in input file and
> >in out put file I take this part
> >
> > EIGENVALUES -- -0.38683 -0.35634 -0.34607 -0.33026 -0.29483
> > 1 1 C 1S -0.02238 0.00045 -0.00002 -0.00042 -0.00029
> > 2 2S 0.05576 -0.00137 0.00004 0.00017 0.00019
> > 3 2PX 0.17700 0.01997 0.00119 -0.00327 -0.02460
> > 4 2PY -0.03947 0.12164 0.00574 -0.00920 -0.14166
> > 5 2PZ -0.00320 -0.16973 -0.00809 0.01784 0.20415
> > 6 3S 0.05002 0.01252 0.00071 0.01267 -0.00385
> > 7 3PX -0.03736 0.00638 0.00066 -0.01027 -0.01634
> > 8 3PY 0.06700 0.10300 0.00641 -0.01918 -0.13449
> > 9 3PZ 0.04390 -0.14759 -0.00977 0.02527 0.18949
>
> (clip)
>
> The output you gave above lists the molecular orbital coefficients for each
of
> the atomic basis functions. For the first orbital with energy
> -0.38683 the coefficient for the 1S basis function on C1 is -0.02238, the
> coefficient for the 2S basis function on the same atom is 0.05576 and so
on.
>
> >Which the last column is according to HOMO but I want to know for
> >example for C11 what's molecular orbital coeficient? While there are
> >some numbers for C 1s, C2s,â. I want just one number for C or
N,... How
> >can analysis these numbers.
>
> There is no "single" number for the MO coefficient of a whole
atom.
> What you probably want is to do population analysis, for instance Mulliken
> population analysis, which is done by pop=regular.
> This gives out a single number that you can interpret, e.g., as the charge
> localized on the given atom.
>
> Just scroll down your log file to find the "Condensed to atoms (all
electrons)"
> or "Mulliken atomic charges" bit.
> --
> --------------------------------------------------------
> Mr. Jussi Lehtola, M. Sc. Doctoral Student jussi.lehtola _
> helsinki.fi Department of Physics
> http://www.helsinki.fi/~jzlehtol University of Helsinki
Office phone: +358 9
> 191 50 632 Finland
> --------------------------------------------------------
> Jussi Lehtola, FM Tohtorikoulutettava jussi.lehtola _
> helsinki.fi Fysiikan laitos http://www.helsinki.fi/~jzlehtol Helsingin
> Yliopisto
> TyÃpuhelin: (0)9 191 50 632
>
----------------------------------------------------------0-934598204-1314508378=905
> Content-Type: text/html; charset=f-8
> Content-Transfer-Encoding: quoted-printable
>
> <table cellspacing="0" cellpadding="0"
border="0" ><tr><td valign="top"
> style="font: inherit;"><DIV>Dear Jussi,</DIV>
> <DIV>Thak you for answer, but I have seen in papers that pointed to
> molecular orbital coeficients that showed for every atoms in molecule. Is
> there any program to download that calculate from log.file theses
coeficient
> or homo density?</DIV>
> <DIV>If anybody else has any information, I would be very
pleased.</DIV>
> <DIV>Regards</DIV>
> <DIV>M.Haghdadi <BR><BR><BR>--- On
<B>Fri, 26/8/11, Jussi Lehtola
> jussi.lehtola^^^helsinki.fi
<I><owner-chemistry*o*ccl.net></I></B>
> wrote:<BR></DIV>
> <BLOCKQUOTE style="BORDER-LEFT: rgb(16,16,255) 2px solid; PADDING-
> LEFT: 5px; MARGIN-LEFT: 5px"><BR>From: Jussi Lehtola
> jussi.lehtola^^^helsinki.fi
<owner-chemistry*o*ccl.net><BR>Subject:
> CCL:G: molecular orbital coeficient<BR>To: "Haghdadi, Mina
"
> <mhaghdadi2*o*yahoo.co.uk><BR>Date: Friday, 26 August,
2011,
> 12:18<BR><BR>
> <DIV class=plainMail><BR>Sent to CCL by: Jussi Lehtola
> [jussi.lehtola###helsinki.fi]<BR>On Fri, 26 Aug 2011 06:54:27 +0100
> (BST)<BR>"Mina Haghdadi mhaghdadi2||yahoo.co.uk"
<owner-chemistry
> _ ccl.net>
wrote:<BR>>Hi,<BR>><BR>>I would like know
how
> can I find the molcular orbital coeficients in<BR>>output file
of Gaussian.
> Ofcourse I use pop=regular in input file and<BR>>in out put
file I take this
> part <BR>>
<BR>> EIGENVALUES --
> -0.38683 -0.35634 -0.34607 -0.33026
-
> 0.29483<BR>> 1
1 C
> 1S -
> 0.02238 0.00045 -0.00002
-0.00042
> -0.00029<BR>> 2
> 2S 0.05576
-
>
0.00137 0.00004 0.00017 &n
>
bsp; 0.00019<BR>> 3
> 2PX
>
0.17700 0.01997 &nb
> sp;0.00119 -0.00327 -
> 0.02460<BR>> 4
> 2PY -
>
0.03947 0.12164 0.00574
-
> 0.00920
-0.14166<BR>> 5
> 2PZ
-0.00320 -
> 0.16973 -
>
0.00809 0.01784 0.20415<BR>>&
> nbsp; 6
3S
>
>
0.05002 0.01252 0.00071 &n
> bsp; 0.01267
-0.00385<BR>> 7
> 3PX
-
>
0.03736 0.00638 0.00066
-
> 0.01027
-0.01634<BR>> 8
> 3PY
>
>
0.06700 0.10300 &nb
> sp;0.00641 -0.01918 -
> 0.13449<BR>> 9
> 3PZ
0.04390 -
> 0.14759 -
>
0.00977 0.02527 0.18949<BR><BR>
> (clip)<BR><BR>The output you gave above lists the molecular
orbital
> coefficients for<BR>each of the atomic basis functions. For the first
orbital
> with energy<BR>-0.38683 the coefficient for the 1S basis function on
C1 is -
> 0.02238,<BR>the coefficient for the 2S basis function on the same
atom is
> 0.05576<BR>and so on.<BR><BR>>Which the last
column is according to
> HOMO but I want to know for<BR>>example for C11 what's
molecular
> orbital coeficient? While there are<BR>>some numbers for C 1s,
C2s,â. I
> want just one number for C or N,... How<BR>>can analysis these
> numbers.<BR><BR>There is no "single" number for the
MO coefficient of a
> whole atom.<BR>What
> you probably want is to do population analysis, for<BR>instance
Mulliken
> population analysis, which is done by pop=regular.<BR>This gives out
a single
> number that you can interpret, e.g., as the<BR>charge localized on
the given
> atom.<BR><BR>Just scroll down your log file to find the
"Condensed to
> atoms (all<BR>electrons)" or "Mulliken atomic charges"
bit.<BR>-- <BR>------
> --------------------------------------------------<BR>Mr. Jussi
Lehtola, M.
> Sc. Doctoral
> Student<BR>jussi.lehtola _ helsinki.fi
> Department of Physics<BR><A
> href="http://www.helsinki.fi/~jzlehtol";
> target=_blank>http://www.helsinki.fi/~jzlehtol</A>
University of
> Helsinki<BR>Office phone: +358 9 191 50
>
632 Finland<BR>------------------------------------------------
> --------<BR>Jussi Lehtola, FM
>
> Tohtorikoulutettava<BR>jussi.lehtola _
> helsinki.fi
Fysiikan laitos<BR><A
> href="http://www.helsinki.fi/~jzlehtol";
> target=_blank>http://www.helsinki.fi/~jzlehtol</A>
Helsingin
> Yliopisto<BR>TyÃpuhelin: (0)9 191 50
632<BR>--------------------------------------
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