From owner-chemistry@ccl.net Mon Aug 29 07:28:01 2011 From: "Rajagopala Reddy Seelam rajagopalaseelam-*-gmail.com" To: CCL Subject: CCL: classification of MOs as sigma and pi orbitals reg Message-Id: <-45352-110829070716-4406-mNYTzy0WLT3Vuacf3R6q4w[-]server.ccl.net> X-Original-From: "Rajagopala Reddy Seelam" Date: Mon, 29 Aug 2011 07:07:12 -0400 Sent to CCL by: "Rajagopala Reddy Seelam" [rajagopalaseelam _ gmail.com] Respected CCL Administrators and subscribers, How can we classify a molecular orbital as sigma(sigma*), pi(pi*) and n(n*). If the basis set used in the abinitio calculation is small (like sto-3g and 3-21g) it is easy. But if we use large basis is task is not as straight forward as the previous one. Are there any rule of thumb available to classify a molecular orbital as sigma, pi etc. Can we use NBO analysis to get these. Please excuse me if my question is naive. From owner-chemistry@ccl.net Mon Aug 29 08:10:00 2011 From: "Peeter Burk peeter.burk^^ut.ee" To: CCL Subject: CCL: CAS orbital selection Message-Id: <-45353-110829020654-28352-YYbMukPTXPhMf8UWF8+DPQ(0)server.ccl.net> X-Original-From: Peeter Burk Content-Type: multipart/mixed; boundary="------------060105080203080502020604" Date: Mon, 29 Aug 2011 09:06:44 +0300 MIME-Version: 1.0 Sent to CCL by: Peeter Burk [peeter.burk],[ut.ee] This is a multi-part message in MIME format. --------------060105080203080502020604 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Dear Reinaldo, Thank you for a good reference. However, I am at the moment more interested in diagnosing the multiconfigurational character of a wavefunction based on allready performed CAS. Best regards Peeter On 08/26/2011 04:29 PM, Reinaldo Pis Diez reinaldo.pisdiez===gmail.com wrote: > > Sent to CCL by: Reinaldo Pis Diez [reinaldo.pisdiez^-^gmail.com] > Dear Peter, > > Have a look at a paper by Mark Gordon and others, J Chem Phys 110 (1999) > 4199, in which they show how natural orbitals obtained from > single-reference correlated methods can be used a priori to diagnose the > multiconfigurational character of a wavefunction. > Hope this helps. > Regards, > > > Reinaldo > > On 08/26/2011 04:21 AM, Peeter Burk burk::ut.ee wrote: >> Sent to CCL by: "Peeter Burk" [burk_._ut.ee] >> Dear CAS experts, >> >> I am trying my first CAS calculations and having some problems >> connected with active orbital selection (as expected). I understand >> that for choosing right orbitals one should have enough knowledge >> about the system under study or enough time to try all reasonable (?) >> active orbital combinations. I am trying the later approach to get >> some experience by trial and error on some simple systems. Perhaps you >> can help me with the following questions: >> >> 1. Is there a a posteriori indicator that I have included only the >> needed orbitals (after I have tried enough combinations)? C. Cramer >> has a statement in his Essentials of Computational Chemistry that A >> reasonable rule of thumb is that any orbital having an occupation >> number greater than 1.98 or less than 0.02 is not important enough to >> include in the CAS space. However, I find that even for water (as a >> test case at CAS(8,8)/cc-pvdz level) there are 2 virtual orbitals with >> occupancies above that threshold (0.246 and 0.236), two occupied >> orbitals with occupancies less than 1.98 (1.977 and 1.975), and some >> more with occupancies not far from those tresholds. I suspect that for >> more complicated systems the picture will be even more unclear... >> 2. Similarly, is there some a posteriori indicator that the >> multideterminant approach was even needed? Chemical intuition (and >> wavefunction instability at RHF/UHF level) can be used for predicting >> the possible need for CAS treatment, but is there a clear indication >> after performing the calculation that CAS was needed (like no >> imaginary frequencies is indicator for the minimum on the PES)? >> >> Best regards >> Peeter Burk >> University of Tartu, Estoniahttp://www.ccl.net/chemistry/sub_unsub.shtmlConferences: > http://server.ccl.net/chemistry/announcements/conferences/> --------------060105080203080502020604 Content-Type: text/x-vcard; charset=utf-8; name="peeter_burk.vcf" Content-Transfer-Encoding: 7bit Content-Disposition: attachment; filename="peeter_burk.vcf" begin:vcard fn:Peeter Burk n:Burk;Peeter email;internet:peeter.burk : ut.ee tel;work:+372 7375 258 x-mozilla-html:FALSE version:2.1 end:vcard --------------060105080203080502020604-- 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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From owner-chemistry@ccl.net Mon Aug 29 09:19:01 2011 From: "Fr d ric Gendron frederic.gendron+*+univ-rennes1.fr" To: CCL Subject: CCL: Scaling factor for fundamental vibrationial frequencies Message-Id: <-45355-110829081334-16089-ZhcOyNEMt7ZcUhuppo7I5w],[server.ccl.net> X-Original-From: "Fr d ric Gendron" Date: Mon, 29 Aug 2011 08:13:29 -0400 Sent to CCL by: "Fr d ric Gendron" [frederic.gendron]~[univ-rennes1.fr] Dear all, Does anybody know where/whether one can find the scaling factor for the vibrational frequencies calculated on BP86/TZP level of theory for organometallic complexes? I have already found some scaling factors for this functional but only for organic molecules (J. Phys. Chem. 1996, 100, 16502). Best Regards, Frderic. From owner-chemistry@ccl.net Mon Aug 29 11:01:00 2011 From: "Cesar Mujica cesarmujica ~~ gmail.com" To: CCL Subject: CCL: Scaling factor for fundamental vibrationial frequencies Message-Id: <-45356-110829105334-9485-GNor3OvCB0AJzpnE4p0KDw---server.ccl.net> X-Original-From: Cesar Mujica Content-Type: multipart/alternative; boundary=0016e6546e06b0b54104aba60e80 Date: Mon, 29 Aug 2011 16:53:26 +0200 MIME-Version: 1.0 Sent to CCL by: Cesar Mujica [cesarmujica _ gmail.com] --0016e6546e06b0b54104aba60e80 Content-Type: text/plain; charset=ISO-8859-1 Hi all, to my knowledge, the scaling factors depend only on the level of theory used, e.g., method and basis set, so they are the same for organic and inorganic compounds. One of the most comprehensive list I know is available at: http://cccbdb.nist.gov/vibscalejust.asp, but as far I see, your specific combination is not listed there. Best Regards, C. A. Mujica-M. On Mon, Aug 29, 2011 at 2:13 PM, Fr d ric Gendron frederic.gendron+*+ univ-rennes1.fr wrote: > > Sent to CCL by: "Fr d ric Gendron" [frederic.gendron]~[univ-rennes1.fr] > Dear all, > > Does anybody know where/whether one can find the scaling factor for the > vibrational frequencies calculated on BP86/TZP level of theory for > organometallic complexes? > > I have already found some scaling factors for this functional but only for > organic molecules (J. Phys. Chem. 1996, 100, 16502). > > Best Regards, > Frderic.> > > --0016e6546e06b0b54104aba60e80 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi all,

to my knowledge, the scaling factors depend only= on the level of theory used, e.g., method and basis set, so they are the s= ame for organic and inorganic compounds.
One of the most comprehe= nsive list I know is available at:=A0http://cccbdb.nist.gov/vibscalejust.asp, but as far I see= , your specific combination is not listed there.

Best Regards,

C. A. Mujica-M.<= /div>



On Mon, A= ug 29, 2011 at 2:13 PM, Fr d ric Gendron frederic.gendron+*+univ-rennes1.fr <owner-chemistry*_*ccl.net> wrote:=

Sent to CCL by: "Fr =A0d =A0ric =A0Gendron" [frederic.gendron]~[<= a href=3D"http://univ-rennes1.fr" target=3D"_blank">univ-rennes1.fr] Dear all,

Does anybody know where/whether one can find the scaling factor for the vib= rational frequencies calculated on BP86/TZP level of theory for organometal= lic complexes?

I have already found some scaling factors for this functional but only for = organic molecules (J. Phys. Chem. 1996, 100, 16502).

Best Regards,
Frderic.



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