From owner-chemistry /at\ccl.net Wed Sep 16 14:37:01 2015 From: "Raghu R raghu.rama.chem[]gmail.com" To: CCL Subject: CCL:G: Symmetry constraint during scan calculation Message-Id: <-51747-150916143544-13245-vS6wvg2lmmd8TdzBoFhOgw,+,server.ccl.net> X-Original-From: Raghu R Content-Type: multipart/alternative; boundary=001a113436fe99a9d2051fe19033 Date: Wed, 16 Sep 2015 20:35:37 +0200 MIME-Version: 1.0 Sent to CCL by: Raghu R [raghu.rama.chem-,-gmail.com] --001a113436fe99a9d2051fe19033 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Mohan, Do you want to compute the single point energies along the path connecting the Oh minima to a D3h structure with fixed S-F lengths? If so, you will need a good z-matrix, perhaps with several dummy atoms. You might still need to vary more than one angle and may be even a dihedral angle to go > from a octahedron to a triangular prism. Best, Raghu ------- Dr. Raghunathan Ramakrishnan Institute of Physical Chemistry University of Basel Klingelbergstrasse 80 CH4056 Basel Switzerland https://sites.google.com/site/raghucompchem/home On Wed, Sep 16, 2015 at 1:31 PM, Mohan maruthi sena maruthi.sena- -gmail.co= m wrote: > Hello all, > Thanks for a reply. I am writing reply so late because I > have tried and optimized the system using the symmetry keyword. I have > still some doubt regarding symmetry scan calculations, > > > 1) I have given symmetry=3Dfollow key word in g09 input file and it has > followed the initial symmetry. Suppose my initial symmetry is octahedral > and if I want to scan an angle in d3h symmetry, How can I mention this > point group in input file. Is there in any option to mention point group = in > g09? > > > Thanks for a reply in advance, > Mohan > > > On Sat, Sep 12, 2015 at 7:51 PM, Robert Molt r.molt.chemical.physics% > gmail.com wrote: > >> >> Sent to CCL by: Robert Molt [r.molt.chemical.physics#gmail.com] >> if you start in a symmetry point group in Gaussian, you tend to follow i= t >> by default. You can make this more explicit by using the symmetry keywor= d >> in Gaussian (check the manual for details). >> >> >> On 9/12/15 7:34 AM, Mohan maruthi sena maruthi.sena,,gmail.com wrote: >> >>> Hi all, >>> I am trying to perform a scan calculation for SF6 molecule >>> using Gaussian09. I have optimized the molecule and the symmetry of the >>> molecule is octahedral. I want to perform scan of angle [FSF] calculati= on >>> by imposing D3h symmetry constraint on the molecule [and also keeping b= ond >>> length fixed]. How can I do this g09? [option in input file]. >>> >>> Thanks for a reply in advance, >>> >>> Regards, >>> Mohan >>> >> >> -- >> Dr. Robert Molt Jr. >> Visiting Associate Professor of Chemistry >> Department of Chemistry & Chemical Biology >> Indiana University-Purdue University Indianapolis >> LD 326 >> 402 N. Blackford St. >> Indianapolis, IN 46202 >> >> >> >> -=3D This is automatically added to each message by the mailing script = =3D- >> E-mail to subscribers: CHEMISTRY-*-ccl.net or use:>> >> E-mail to administrators: CHEMISTRY-REQUEST-*-ccl.net or usehttp://www.ccl.net/chemistry/sub_unsub.shtmlConferences: >> http://server.ccl.net/chemistry/announcements/conferences/>> >> >> > --001a113436fe99a9d2051fe19033 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Mohan,

Do you want to compute the sing= le point energies along the path connecting the Oh minima to a D3h structur= e with fixed S-F lengths? If so, you will need a good z-matrix, perhaps wit= h several dummy atoms. You might still need to vary more than one angle and= may be even a dihedral angle to go from a octahedron to a triangular prism= .

Best,
Raghu

-= ------
Dr. Raghunathan Ramakrishnan
Institute of Physical Chemistry
University of Basel
Klingelbergstrasse 80
CH4056 Basel
Switzerland
https://sites.google.com/site/raghuco= mpchem/home


On Wed, Sep 16, 2015 at 1:31 PM, Mohan maruthi sena maruthi.se= na- -gmail.com <owner-chemistry|ccl= .net> wrote:
Hello all,
=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 Thanks for a reply. I am w= riting reply so late because I have tried and optimized the system using th= e symmetry keyword. I have still some doubt regarding symmetry scan calcula= tions,


1) I have given symmetry=3Dfollow key word in g09 i= nput file and it has followed the initial symmetry. Suppose my initial symm= etry is octahedral and if I want to scan an angle=C2=A0 in d3h symmetry, Ho= w can I mention this point group in input file. Is there in any option to m= ention point group in g09?


Thanks for a reply in adv= ance,
Mohan

=

On Sat, Sep 12, 2= 015 at 7:51 PM, Robert Molt r.molt.chemical.physics%gmail.com <owner-chemistry-*-ccl.net> wrote:

Sent to CCL by: Robert Molt [r.molt.chemical.physics#gmail.com]
if you start in a symmetry point group in Gaussian, you tend to follow it b= y default. You can make this more explicit by using the symmetry keyword in= Gaussian (check the manual for details).


On 9/12/15 7:34 AM, Mohan maruthi sena maruthi.sena,,gmail.com wrote:
Hi all,
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 I am trying to perform a scan calculatio= n for SF6 molecule using Gaussian09. I have optimized the molecule and the = symmetry of the molecule is octahedral. I want to perform scan of angle [FS= F] calculation by imposing D3h symmetry constraint on the molecule [and als= o keeping bond length fixed].=C2=A0 =C2=A0How can I do this g09? [option in= input file].

Thanks for a reply in advance,

Regards,
Mohan

--
Dr. Robert Molt Jr.
Visiting Associate Professor of Chemistry
Department of Chemistry & Chemical Biology
Indiana University-Purdue University Indianapolis
LD 326
402 N. Blackford St.
Indianapolis, IN 46202



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