From owner-chemistry@ccl.net Wed Nov 18 02:35:01 2015 From: "S.Chandra Shekar chandrashekar|a|iisertvm.ac.in" To: CCL Subject: CCL:G: Optimization with mixture of two solvents using PCM in gaussian Message-Id: <-51895-151118023350-28981-LTWGvo9v0EpuGEdDzMOg9g]=[server.ccl.net> X-Original-From: "S.Chandra Shekar" Content-Type: multipart/alternative; boundary=001a11431acc8bf4700524cba97d Date: Wed, 18 Nov 2015 13:03:44 +0530 MIME-Version: 1.0 Sent to CCL by: "S.Chandra Shekar" [chandrashekar{:}iisertvm.ac.in] --001a11431acc8bf4700524cba97d Content-Type: text/plain; charset=UTF-8 Hi, You have to specify the dielectric constant of your solvent mixture in the input. I hope the links below will help you: http://materials.springer.com/lb/docs/sm_lbs_978-3-540-75506-7_328 http://link.springer.com/chapter/10.1007/978-3-540-75506-7_321 Regards, S Chandrashekar On Wed, Nov 18, 2015 at 8:42 AM, Radhika Narayanan Nair radhika.narayanan.n]=[gmail.com wrote: > > Sent to CCL by: "Radhika Narayanan Nair" [radhika.narayanan.n+*+gmail.com > ] > Dear all > > Could anyone suggest how to carry out the optimization of a metal complex > with a mixture of two solvents using polar continuum model (PCM) in > Gaussian 09. > > Thanks > Radhika> > > --001a11431acc8bf4700524cba97d Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

Hi,

You have to specify the dielectric constant of you= r solvent mixture in the input. I hope the links below will help you:=C2=A0=

http://materials.springer.com/lb/docs/sm_lbs_= 978-3-540-75506-7_328

http://link.springer.com/chapter/10= .1007/978-3-540-75506-7_321

Regards,

S Chandrashekar

<= br>

On Wed, Nov 18, 2015 at 8:42 AM, Radhika Nara= yanan Nair radhika.narayanan.n]=3D[gmail.com <owner-chemistry!=!ccl.net> wrote:

Sent to CCL by: "Radhika=C2=A0 Narayanan Nair" [radhika.narayanan= .n+*+gmai= l.com]
Dear all

Could anyone suggest how to carry out the optimization of a metal complex with a mixture of two solvents using polar continuum model (PCM) in
Gaussian 09.

Thanks
Radhika

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--001a11431acc8bf4700524cba97d-- From owner-chemistry@ccl.net Wed Nov 18 04:38:01 2015 From: "Kaushik Hatua kaushikhatua:yahoo.in" To: CCL Subject: CCL: External basis set in dalton Message-Id: <-51896-151118030537-8994-PPjiwcUKLGxX5BD/pmgNrQ ~~ server.ccl.net> X-Original-From: Kaushik Hatua Content-Type: multipart/alternative; boundary="----=_Part_5529607_201432815.1447833928548" Date: Wed, 18 Nov 2015 08:05:28 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: Kaushik Hatua [kaushikhatua^^^yahoo.in] ------=_Part_5529607_201432815.1447833928548 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 7bit How could I include external basis set in Dalton? Apc2 for lithium is not given in Dalton basis set library but available in EMSL library. Could anybody help me out Sent from Yahoo Mail on Android ------=_Part_5529607_201432815.1447833928548 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: 7bit How could I include external basis set in Dalton? Apc2 for lithium is not given in Dalton basis set library but available in EMSL library. Could anybody help me out

Sent from Yahoo Mail on Android

------=_Part_5529607_201432815.1447833928548-- From owner-chemistry@ccl.net Wed Nov 18 09:05:00 2015 From: "Abid Channa abid_channa04**yahoo.com" To: CCL Subject: CCL: Cluster srtuctures Message-Id: <-51897-151118000239-28933-uHhJDixoloLEztZzXrGgqA|-|server.ccl.net> X-Original-From: Abid Channa Content-Type: multipart/alternative; boundary="----=_Part_6652213_307554348.1447822944023" Date: Wed, 18 Nov 2015 05:02:24 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: Abid Channa [abid_channa04*_*yahoo.com] ------=_Part_6652213_307554348.1447822944023 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Hi all, g_cluster -h=C2=A0=C2=A0 easily available in gromacs utilities gmx cluster can cluster structures using several different methods. Distanc= es between structures can be determined from a trajectory or read from an .xpm matrix file with the -dm option. RMS deviation after fitting or RMS deviati= on of atom-pair distances can be used to define the distance between structure= s. =C2=A0 Abid Ali Channa, Junior Research Fellow, Lab No. =C2=A0P-133, Computational Chemistry Unit, Dr .Panjwani Center for Molecular Medicine and Drug Research (PCMD), International Center for Chemical and Biological Sciences=C2=A0 (ICCBS), University of Karachi-75270.Karachi-Pakistan.UAN # (92-21) 111-222-292 Ext= . (309) =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 Ce= ll #=C2=A0+923013553051. http://www.iccs.edu/ ------=_Part_6652213_307554348.1447822944023 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

Hi all,

g_cluster -h eas= ily available in gromacs utilities

gmx cluster can cluster structures using several = different methods. Distances
between structures can be determined from= a trajectory or read from an .xpm
matrix file with the -dm option. RM= S deviation after fitting or RMS deviation
of atom-pair distances can = be used to define the distance between structures.

Abid Ali Channa,
Junior Research Fell= ow,
Lab No. P-133, Computational Chemistry Unit,
Dr .Panjwani = Center for Molecular Medicine and Drug Research (PCMD),
International C= enter for Chemical and Biological Sciences (ICCBS),
University of= Karachi-75270.Karachi-Pakistan.

UAN # (92-21) 111-222-292 Ext. (309)

&nb= sp; Cell = # +923013553051.
http://www.iccs.edu/

<= /div>

------=_Part_6652213_307554348.1447822944023--