From owner-chemistry@ccl.net Tue Nov 29 01:04:01 2011 From: "Vel Murugan murugan4chemistry]~[gmail.com" To: CCL Subject: CCL:G: How To Specify DMF Solvent In Gaussian Input Message-Id: <-45945-111129010259-21605-1XBgQ1P4ALSzCYXs1TVovg!^!server.ccl.net> X-Original-From: Vel Murugan Content-Type: multipart/alternative; boundary=001485f860d6b1270704b2d95e18 Date: Tue, 29 Nov 2011 11:32:32 +0530 MIME-Version: 1.0 Sent to CCL by: Vel Murugan [murugan4chemistry[*]gmail.com] --001485f860d6b1270704b2d95e18 Content-Type: text/plain; charset=ISO-8859-1 Dear Jorge, Thank you for the response. On Tue, Nov 29, 2011 at 5:52 AM, Jorge Gancheff jorge~~fq.edu.uy < owner-chemistry,ccl.net> wrote: > Hi, > > to use N,N-DMF as solvent in PCM calculation in Gaussian, you have to use a > non standard input. For this solvent, the appropriate parameters are > (include them at the end of your input file): > > eps=36.71 > rsolv=2.647 > density=0.00778 > epsinf=1.75 > > I hope this help you. > > Yours, > > Jorge > > > -- *VELMURUGAN G* --001485f860d6b1270704b2d95e18 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Jorge,
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Thank you for the response= .

On Tue, Nov 29, 2011 at 5:52 AM, Jorge = Gancheff jorge~~fq.edu.uy <owner-chemistry,ccl.net> wrote:
Hi,

to use N,N-DMF as solvent in PCM calculation in Gaussian, you have to use a=
non standard input. For this solvent, the appropriate parameters are
(include them at the end of your input file):

eps=3D36.71
rsolv=3D2.647
density=3D0.00778
epsinf=3D1.75

I hope this help you.

Yours,

Jorge





--

VELMURUGAN G

--001485f860d6b1270704b2d95e18-- From owner-chemistry@ccl.net Tue Nov 29 03:02:00 2011 From: "Darpan Aulakh darpan.aulakh2011!^!gmail.com" To: CCL Subject: CCL: query on NEDA Message-Id: <-45946-111129030023-17144-Azw4cfh3xHO8Wqw2AS5TKw/a\server.ccl.net> X-Original-From: Darpan Aulakh Content-Type: multipart/alternative; boundary=f46d041704dd8bde2d04b2db0251 Date: Tue, 29 Nov 2011 00:00:17 -0800 MIME-Version: 1.0 Sent to CCL by: Darpan Aulakh [darpan.aulakh2011:gmail.com] --f46d041704dd8bde2d04b2db0251 Content-Type: text/plain; charset=ISO-8859-1 thanks victor On Mon, Nov 28, 2011 at 6:51 AM, Victor Rosas Garcia rosas.victor^gmail.com wrote: > Probably because GBASIS = TZV does not choose aug-cc-pvtz. I think you > need to use GBASIS = ACCT for this. Check the manual to be sure. > > Hope this helps > > Victor > > 2011/11/27 Darpan Aulakh darpan.aulakh2011**gmail.com < > owner-chemistry/a\ccl.net> > > I want to perform NEDA calculation for water dimer at B3LYP/aug-cc-pvtz >> level using the B3LYP/aug-cc-pvtz optimized geometry. I have NBO 5.9 >> running on Gamess. I have performed this calculation using the keyword >> GBASIS = TZV but the results dont match with the reported ones. Sir please >> let me know if any other keyword is also to be used??? > > > --f46d041704dd8bde2d04b2db0251 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable thanks victor

On Mon, Nov 28, 2011 at 6:5= 1 AM, Victor Rosas Garcia rosas.victor^gmail.c= om <own= er-chemistry|,|ccl.net> wrote:
Probably because GBASIS =3D TZV does not ch= oose aug-cc-pvtz.=A0 I think you need to use GBASIS =3D ACCT for this.=A0 C= heck the manual to be sure.

Hope this helps

Victor

2011/11= /27 Darpan Aulakh darpan.aulakh2011**gmail.com <owner-chemistry/a\ccl.net>=

I want to perform NEDA c= alculation for water dimer at B3LYP/aug-cc-pvtz level using the B3LYP/aug-cc-pvtz optimized geometry.=A0 I have NBO 5.9=20 running on Gamess. I have performed this calculation using the keyword=20 GBASIS =3D TZV but the results dont match with the reported ones. Sir=20 please let me know if any other keyword is also to be used???


--f46d041704dd8bde2d04b2db0251-- From owner-chemistry@ccl.net Tue Nov 29 03:36:00 2011 From: "Darpan Aulakh darpan.aulakh2011[*]gmail.com" To: CCL Subject: CCL: query on NEDA Message-Id: <-45947-111129030213-23985-XstHcwdN24DNtskT8AFyAw]![server.ccl.net> X-Original-From: Darpan Aulakh Content-Type: multipart/alternative; boundary=f46d041704dd02ee9e04b2db0943 Date: Tue, 29 Nov 2011 00:02:05 -0800 MIME-Version: 1.0 Sent to CCL by: Darpan Aulakh [darpan.aulakh2011 * gmail.com] --f46d041704dd02ee9e04b2db0943 Content-Type: text/plain; charset=ISO-8859-1 I want to perform NEDA calculation for water dimer at HF/aug-ccpvtz and B3LYP/aug-cc-pvtz level using the B3LYP/aug-cc-pvtz optimized geometry. I have NBO 5.9 running on Gamess. I have performed this calculation using the keywords RUNTYP=RHF, GBASIS = acct but the results at both levels match. Aren't they supposed to be different? How to distinguish the two levels for same geometrical input? --f46d041704dd02ee9e04b2db0943 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable I want to perform NEDA calculation for water dimer at HF= /aug-ccpvtz and B3LYP/aug-cc-pvtz level =A0using the B3LYP/aug-cc-pvtz opti= mized geometry.=A0 I have NBO 5.9 running on Gamess. I have performed this = calculation using the keywords RUNTYP=3DRHF, GBASIS =3D acct but the result= s at both levels match. Aren't they supposed to be different? How to di= stinguish the two levels for same geometrical input? --f46d041704dd02ee9e04b2db0943-- From owner-chemistry@ccl.net Tue Nov 29 08:07:01 2011 From: "Vel Murugan murugan4chemistry(0)gmail.com" To: CCL Subject: CCL:G: How To Specify DMF Solvent In Gaussian Input Message-Id: <-45948-111129005944-11606-slQhXMkoMENphegUSMhUXA#server.ccl.net> X-Original-From: Vel Murugan Content-Type: multipart/alternative; boundary=20cf3074b4acd5c1a204b2d952f3 Date: Tue, 29 Nov 2011 11:29:13 +0530 MIME-Version: 1.0 Sent to CCL by: Vel Murugan [murugan4chemistry-#-gmail.com] --20cf3074b4acd5c1a204b2d952f3 Content-Type: text/plain; charset=ISO-8859-1 Dear Peter, Thanks for your suggestion. On Tue, Nov 29, 2011 at 2:41 AM, P.D.Jarowski-#-surrey.ac.uk < owner-chemistry^-^ccl.net> wrote: > Hi, > > This answer may be annoying, but you could try acetonitrile > (SCRF=(PCM,CH3CN)). I have found that it is a good substitute for DMF. > Else, you will need to collect the solvent parameters for DMF from another > program or from the literature. > > Best of Luck > > Peter > > On 11/28/11 6:49 PM, "Vel Murugan G murugan4chemistry^^gmail.com" > wrote: > > > > Sent to CCL by: "Vel Murugan G" [murugan4chemistry,+,gmail.com] > Dear CClers > I need to run a PCM calculation with dimethylformamide DMF) as the > solvent. I was trying to specify DMF using the PCM model in Gaussian which > is not mentioned in the calculation part of the Gauss View. Does anyone > know how to specify DMF solvent in Gaussian input? Kindly help me. > > Thanks in advance > > With Regards > VELMURUGAN Ghttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--_000_CAF9A9842D35pj0013surreyacuk_ > Content-Type: > text/html; charset"iso-8859-1" > Content-Transfer-Encoding: quoted-printable > > > > Re: CCL:G: How To Specify DMF Solvent In Gaussian Input > > > STYLE='font-size:11pt'>Hi,
>
> This answer may be annoying, but you could try acetonitrile > (SCRF=(PCM,CH3CN)). I have found that it is a good substitute for DMF. > Else, you will need to collect the solvent parameters for DMF from another > program or from the literature.
>
> Best of Luck
>
> Peter
>
> On 11/28/11 6:49 PM, "Vel Murugan G murugan4chemistry^^gmail.com" > <owner-chemistry_._ccl.net> > wrote:
>
>

>
> Sent to CCL by: "Vel Murugan G" [murugan4chemistry,+,gmail.com > ]
> Dear CClers
>         I need to run a PCM > calculation with dimethylformamide DMF) as the solvent. I was trying to > specify DMF using the PCM model in Gaussian which is not mentioned in the > calculation part of the Gauss View. Does anyone know how to specify DMF > solvent in Gaussian input? Kindly help me.
>
> Thanks in advance
>
> With Regards
> VELMURUGAN G
>
>
>
> -= This is automatically added to each message by the mailing script > =- >
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> > > > -- *VELMURUGAN G* --20cf3074b4acd5c1a204b2d952f3 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Peter,

=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Thanks for yo= ur suggestion.

On Tue, Nov 29, 2011 at 2:= 41 AM, P.D.Jarowski-#-surrey.ac.uk <owner-chemistr= y^-^ccl.net> wrote:
Hi,

This answer may be annoying, but you could try acetonitrile (SCRF=3D(PCM,CH= 3CN)). I have found that it is a good substitute for DMF. Else, you will ne= ed to collect the solvent parameters for DMF from another program or from t= he literature.

Best of Luck

Peter

On 11/28/11 6:49 PM, "Vel Murugan G murugan4chemistry^^gmail.com" <owner-chemistry_._<= a href=3D"http://ccl.net" target=3D"_blank">ccl.net> wrote:



Sent to CCL by: "Vel Murugan G" [murugan4chemistry,+,gmail.com]
Dear CClers
=A0 =A0 =A0 =A0I need to run a PCM calculation with dimethylformamide DMF)= as the solvent. I was trying to specify DMF using the PCM model in Gaussia= n which is not mentioned in the calculation part of the Gauss View. Does an= yone know how to specify DMF solvent in Gaussian input? Kindly help me.

Thanks in advance

With Regards
VELMURUGAN G



-=3D This is automatically added to each message by the mailing scrip= t =3D-http://www.ccl.= net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtm= lhttp://www.ccl.net/spammers.txt--_000_CAF9A9842D35pj0013surreyacuk_
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<FONT FACE=3D"Calibri, Verdana, Helvetica, Arial"><SPAN = STYLE=3D'font-size:11pt'>Hi,<BR>
<BR>
This answer may be annoying, but you could try acetonitrile (SCRF=3D(PCM,CH= 3CN)). I have found that it is a good substitute for DMF. Else, you will ne= ed to collect the solvent parameters for DMF from another program or from t= he literature.<BR>
<BR>
Best of Luck<BR>
<BR>
Peter<BR>
<BR>
On 11/28/11 6:49 PM, &quot;Vel Murugan G murugan4chemistry^^gmail.com&quot; &lt;<a h= ref=3D"owner-chemistry_._= ccl.net">owner-chemistry_._ccl.net</a>&gt; wrote:<BR>
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Sent to CCL by: &quot;Vel Murugan G&quot; [murugan4chemistry,+,gmail.com]<BR>
Dear CClers<BR>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&= nbsp;I need to run a PCM calculation with dimethylformamide DMF) as the sol= vent. I was trying to specify DMF using the PCM model in Gaussian which is = not mentioned in the calculation part of the Gauss View. Does anyone know h= ow to specify DMF solvent in Gaussian input? Kindly help me.<BR>
<BR>
Thanks in advance<BR>
<BR>
With Regards<BR>
VELMURUGAN G<BR>
<BR>
<BR>
<BR>
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VELMURUGAN G

--20cf3074b4acd5c1a204b2d952f3-- From owner-chemistry@ccl.net Tue Nov 29 08:42:02 2011 From: "Vel Murugan murugan4chemistry]=[gmail.com" To: CCL Subject: CCL:G: How To Specify DMF Solvent In Gaussian Input Message-Id: <-45949-111129010153-19874-uJ3bEazzPt7Q5faL5m7DeA a server.ccl.net> X-Original-From: Vel Murugan Content-Type: multipart/alternative; boundary=485b397dccf1c45e0404b2d95a91 Date: Tue, 29 Nov 2011 11:31:26 +0530 MIME-Version: 1.0 Sent to CCL by: Vel Murugan [murugan4chemistry+*+gmail.com] --485b397dccf1c45e0404b2d95a91 Content-Type: text/plain; charset=ISO-8859-1 Dear Ed Holland, Thank you for the response. I checked the calculations it is running now. On Tue, Nov 29, 2011 at 2:40 AM, Edward Holland hollandej^^^Cardiff.ac.uk < owner-chemistry]_[ccl.net> wrote: > Hi, > > http://www.gaussian.com/g_tech/g_ur/k_scrf.htm is the page that lists all > the solvents available. > Try using "n,n-DiMethylFormamide" instead of "DMF" > > Yours > > Ed Holland > > On 28 Nov 2011, at 18:49, Vel Murugan G murugan4chemistry^^gmail.comwrote: > > > > > Sent to CCL by: "Vel Murugan G" [murugan4chemistry,+,gmail.com] > > Dear CClers > > I need to run a PCM calculation with dimethylformamide DMF) as the > solvent. I was trying to specify DMF using the PCM model in Gaussian which > is not mentioned in the calculation part of the Gauss View. Does anyone > know how to specify DMF solvent in Gaussian input? Kindly help me. > > > > Thanks in advance > > > > With Regards > > VELMURUGAN G> > To recover the email address of the author of the message, please > change> > > > > > > > > > -----BEGIN PGP SIGNATURE----- > > iQEcBAEBAgAGBQJO0/jJAAoJEEJc9s8gBQlyAw0H/RDG80h1xVfAfvvBVW4RXtu1 > qPXhhHj2fUXShrkKqD70sonTlbXRIn3GvCTcOK+JFCti0Pmo+K5UUCSVOj4EPq32 > /bhdCpi2sOWC74udeBTva7ajJ41BJzqc32jm3nKcBa+CzDxzcoH/8GkumNNoDPiQ > l6jQlmIjVnacTToBIS2EV3UFAYgQWYMSNIL7tMa8pAStxYifpQnXXrNXMOfcGqZf > z+cTcEde90VU29mx9H49+AZ3rxNhfEcgVi3zB3Ba/Wzc30mj8fMquv/YiXVVgUSV > f+u2ahf4m+ooDRowUFqry9oc4VWWxeYuwhfhHQC443hN1eZ1xOX6OdmUe5gVDZU= > =reZq > -----END PGP SIGNATURE----- > > -- *VELMURUGAN G* --485b397dccf1c45e0404b2d95a91 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Ed Holland,
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Thank you for t= he response. I checked the calculations it is running now.

On Tue, Nov 29, 2011 at 2:40 AM, Edward Holland hollandej= ^^^Cardiff.ac.uk <= ;owner-chemistry]_[ccl.net>= wrote:
Hi,

http://www.gaussian.com/g_tech/g_ur/k_scrf.htm is the page that lists= all the solvents available.
Try using "n,n-DiMethylFormamide" instead of "DMF"

Yours

Ed Holland

On 28 Nov 2011, at 18:49, Vel Murugan G murugan4chemistry^^gmail.com wrote:

>
> Sent to CCL by: "Vel Murugan G" [murugan4chemistry,+,gmail.com]
> Dear CClers
> =A0 =A0 =A0 I need to run a PCM calculation with dimethylformamide DMF= ) as the solvent. I was trying to specify DMF using the PCM model in Gaussi= an which is not mentioned in the calculation part of the Gauss View. Does a= nyone know how to specify DMF solvent in Gaussian input? Kindly help me. >
> Thanks in advance
>
> With Regards
> VELMURUGAN G
>
>
>
> -=3D This is automatically added to each messa= ge by the mailing script =3D-
> To recover the email address of the author of the message, please chan= ge> > >
>> >

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--

VELMURUGAN G

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