From owner-chemistry@ccl.net Wed Sep 17 15:02:00 2014 From: "John McKelvey jmmckel/./gmail.com" To: CCL Subject: CCL:G: runing in gaussian 09 Message-Id: <-50502-140917145939-4218-dpJHg0ljrDxetTGnjfjQHQ.:.server.ccl.net> X-Original-From: John McKelvey Content-Type: multipart/alternative; boundary=001a11c251def9d97005034777f9 Date: Wed, 17 Sep 2014 14:59:33 -0400 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel]![gmail.com] --001a11c251def9d97005034777f9 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable How big is your system? 6-31G/++** seems like a whopping big basis set to me. Also for solvation studies one might first try 6-31G*, and add basis functions as seems appropriate. John On Wed, Sep 17, 2014 at 9:12 AM, Daniel daniel danielkimia2004*yahoo.com < owner-chemistry[A]ccl.net> wrote: > Hi, > > Maybe it may help > 1. I am asking weather this order is correct or not? > you can put in any order freely > 2. can I use a solvent except solvents in gaussian09? > Yes, by specify the dielectric constant > http://www.gaussian.com/g_tech/g_ur/k_scrf.htm > > > Daniel > Universit=C3=A9 de Gen=C3=A8ve, Switzerland > > > On Wednesday, 10 September 2014, 8:23, fateme sabzalizade > fatemesabzalizade=3Dgmail.com wrote: > > > > Sent to CCL by: "fateme sabzalizade" [fatemesabzalizade|gmail.com] > Hi friends > I am working on biomolecule intraction. I have optimized the structure of > two my compound in both vacuum as well as solvent(PCM and cpcm model) usi= ng > b3lyp/6-311++G** basis.for cpcm model I using syntax > # b3lyp/6-311++g** opt freq scrf=3D(cpcm,solvent=3DH2O) > I have several questions about using from Gaussian: > 1. I am asking weather this order is correct or not? > 2. can I use a solvent except solvents in gaussian09? > 3. How I can study biomolecule intraction in natural condition? > 4. How I study exchange structural? > > please help me > > > > -=3D This is automatically added to each message by the mailing script = =3D-> the strange characters on the top line to the % sign. You can also> > E-mail to subscribers: CHEMISTRY%ccl.net or use:> > E-mail to administrators: CHEMISTRY-REQUEST%ccl.net or use> > > > > --=20 John McKelvey 10819 Middleford Pl Ft Wayne, IN 46818 260-489-2160 jmmckel[A]gmail.com --001a11c251def9d97005034777f9 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
How big is your system?=C2=A0 6-31G/++** seems like a= whopping big basis set to me.=C2=A0 Also for solvation studies one might f= irst try 6-31G*, and add basis functions as seems appropriate.

John

O= n Wed, Sep 17, 2014 at 9:12 AM, Daniel daniel danielkimia2004*yahoo.com <owner-chemistry[A]ccl.net> wrote:
Hi= ,

Maybe it may help
1. I = am asking weather this order is correct or not?
you can put in any order fr= eely
2. can I use a solvent except sol= vents in gaussian09?
Yes, by specif= y the dielectric constant

=C2=A0
Daniel
Universit=C3=A9 de Gen=C3=A8ve, Switzerlan= d


On Wednesday, 10 September 2014, 8:23, fateme sa= bzalizade fatemesabzalizade=3Dgmail.com <owner-chemistry%ccl.net> wrote:



Sent to = CCL by: "fateme=C2=A0 sabzalizade" [fatemesabzalizade|gmail.com]
Hi friends
I am wo= rking on biomolecule intraction. I have optimized the structure of two my c= ompound in both vacuum as well as solvent(PCM and cpcm model) using b3lyp/6= -311++G** basis.for cpcm model I using syntax
# b3lyp/6-311++g** opt fre= q scrf=3D(cpcm,solvent=3DH2O)
I have several questions about using from = Gaussian:
1. I am asking weather this order is correct or not?
2. can= I use a solvent except solvents in gaussian09?
3. How I can study biomolecule intraction in na= tural condition?
4. How I study exchange structural?

please help = me



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--
John McKelvey10819 Middleford Pl
Ft Wayne, IN 46818
260-489-2160
jmmckel[A]gmail.com
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