From owner-chemistry@ccl.net Tue Aug 25 01:06:01 2015 From: "Jeya Vimalan jeyavimalan2k..gmail.com" To: CCL Subject: CCL: spin state in g09 Message-Id: <-51613-150825010440-22086-OCs5QiEpSqvg3bm00q65Jg**server.ccl.net> X-Original-From: Jeya Vimalan Content-Type: multipart/alternative; boundary=001a113de96071b529051e1bab0d Date: Tue, 25 Aug 2015 10:34:32 +0530 MIME-Version: 1.0 Sent to CCL by: Jeya Vimalan [jeyavimalan2k-$-gmail.com] --001a113de96071b529051e1bab0d Content-Type: text/plain; charset=UTF-8 dear all, is there any trick that you can make g09 to optimise a geometry at a specific spin state. for example, doing seperate calculations for 2A2 and 2B1 in C2V symmetry rather than letting it to converge to a groud state. which keyword should i use for this. Any help or pointers. jeya --001a113de96071b529051e1bab0d Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
dear all,

is there any trick that you c= an make g09 to optimise
a geometry at a specific spin state.

for example, doing seperate calculations for 2A2 and 2= B1 in C2V symmetry
rather than letting it to converge to a groud = state.

which keyword should i use for this.
<= div>Any help or pointers.

jeya

--001a113de96071b529051e1bab0d-- From owner-chemistry@ccl.net Tue Aug 25 03:19:01 2015 From: "=?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal victor===fluor.quimica.uniovi.es" To: CCL Subject: CCL:G: spin state in g09 Message-Id: <-51614-150825031257-1223-IOI/R7i+6XsUv1C5c7RWSg=-=server.ccl.net> X-Original-From: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal Content-disposition: inline Content-transfer-encoding: 8BIT Content-type: text/plain; charset=iso-8859-1 Date: Tue, 25 Aug 2015 08:56:09 +0200 MIME-version: 1.0 Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor##fluor.quimica.uniovi.es] On Tue, Aug 25, 2015 at 10:34:32AM +0530, Jeya Vimalan jeyavimalan2k..gmail.com wrote: > dear all, > > is there any trick that you can make g09 to optimise > a geometry at a specific spin state. > > for example, doing seperate calculations for 2A2 and 2B1 in C2V symmetry > rather than letting it to converge to a groud state. > > which keyword should i use for this. > Any help or pointers. > Jeya, You can select the total charge and the total spin of the molecule. Other than that it is your talent to decide which method you can apply for the state you need to compute and converge it. With a well selected input for a CAS SCF, for instance, you can converge to the excited state you need. Gaussian does not use keywords to select charge and spin, but that is in a fixed position of the input, just before entering the mol description. You're using gaussian, so you better examine carefully and follow the examples in the "Exploring Chemistry" book by Foresman and Frisch, at least. Also Check: Anyway, gaussian is not a software truly designed with excited states in mind. You may check molcas, dalton, even orca, gamess and nwchem. Gausian is *not* the only soft available. Just my 0.02eur opinion, Dr. Víctor Luaña -- . . "In science a person can be convinced by a good argument. / `' \ That is almost impossible in politics or religion" /(o)(o)\ (Adapted from Carl Sagan) /`. \/ .'\ "Lo mediocre es peor que lo bueno, pero también es peor / '`'` \ que lo malo, porque la mediocridad no es un grado, es una | \'`'`/ | actitud" -- Jorge Wasenberg, 2015 | |'`'`| | (Mediocre is worse than good, but it is also worse than \/`'`'`'\/ bad, because mediocrity is not a grade, it is an attitude) ===(((==)))==================================+========================= ! Dr.Víctor Luaña, in silico chemist & prof. ! I hate the bureaucracy ! Departamento de Química Física y Analítica ! imposed by companies to ! Universidad de Oviedo, 33006-Oviedo, Spain ! which I owe nothing: ! e-mail: victor*_*fluor.quimica.uniovi.es ! amazon, ResearchGATE and ! phone: +34-985-103491 fax: +34-985-103125 ! the like. +--------------------------------------------+ GroupPage : http://azufre.quimica.uniovi.es/ From owner-chemistry@ccl.net Tue Aug 25 05:24:01 2015 From: "Marcel Swart marcel.swart() icrea.cat" To: CCL Subject: CCL: spin state in g09 Message-Id: <-51615-150825052224-13527-UvgUsbJKK4ksPKpAfEg4IQ!^!server.ccl.net> X-Original-From: Marcel Swart Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=us-ascii Date: Tue, 25 Aug 2015 11:22:16 +0200 Mime-Version: 1.0 (1.0) Sent to CCL by: Marcel Swart [marcel.swart * icrea.cat] With ADF and CFOUR you can specify the occupation of the irreps and hence the specific spin state. Marcel __________________________________ Prof. Marcel Swart ICREA Research Professor Inst. Comput. Chem. Catal. (IQCC) Univ. Girona, Spain Member of Young Academy of Europe www.yacadeuro.org Chair COST Action CM1305 (ECOSTBio) www.ecostbio.eu Organizer Girona Seminar 2016 www.gironaseminar.com Web http://www.marcelswart.eu vCard addressbook://www.marcelswart.eu/MSwart.vcf > On 25 aug. 2015, at 07:04, Jeya Vimalan jeyavimalan2k..gmail.com wrote: > > dear all, > > is there any trick that you can make g09 to optimise > a geometry at a specific spin state. > > for example, doing seperate calculations for 2A2 and 2B1 in C2V symmetry > rather than letting it to converge to a groud state. > > which keyword should i use for this. > Any help or pointers. > > jeya > From owner-chemistry@ccl.net Tue Aug 25 06:57:00 2015 From: "Kraemer, Tobias T.Kraemer(-)hw.ac.uk" To: CCL Subject: CCL: spin state in g09 Message-Id: <-51616-150825065359-23884-kHKz/hCuuhajBimYrcL+Og]*[server.ccl.net> X-Original-From: "Kraemer, Tobias" Content-Language: en-US Content-Type: multipart/alternative; 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