From owner-chemistry@ccl.net Mon Aug 29 08:45:02 2011 From: "Jim Kress ccl_nospam**kressworks.com" To: CCL Subject: CCL:G: molecular orbital coeficient Message-Id: <-45354-110828130556-6424-+4ZjaptIjBvKQ6Z7i0CcvQ^server.ccl.net> X-Original-From: "Jim Kress" Content-Language: en-us Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="UTF-8" Date: Sun, 28 Aug 2011 13:04:44 -0400 MIME-Version: 1.0 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 chemistry*o*ccl.net> wrote: > > > > From: Jussi Lehtola jussi.lehtola^^^helsinki.fi > > > Subject: CCL:G: molecular orbital coeficient > To: "Haghdadi, Mina " > 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" 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,…. 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 > Työpuhelin: (0)9 191 50 632 > ----------------------------------------------------------0-934598204-1314508378=905 > Content-Type: text/html; charset=f-8 > Content-Transfer-Encoding: quoted-printable > >
style="font: inherit;">
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 &n > bsp; 0.00019
>   3      >   2PX      >    0.17700   0.01997  &nb > sp;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
>& > nbsp;  6        3S      >     > 0.05002   0.01252   0.00071 &n > bsp; 0.01267  -0.00385
>   7  >       3PX        - > 0.03736   0.00638   0.00066  - > 0.01027  -0.01634
>   8    >     3PY      > >    0.06700   0.10300  &nb > sp;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,…. 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
href="http://www.helsinki.fi/~jzlehtol" > target=_blank>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
href="http://www.helsinki.fi/~jzlehtol" > target=_blank>http://www.helsinki.fi/~jzlehtol  Helsingin > Yliopisto
Työpuhelin: (0)9 191 50 632
-------------------------------------- > ------------------



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