From owner-chemistry@ccl.net Wed Sep 19 03:11:01 2012 From: "Sergio Manzetti sergio.manzetti|*|gmx.com" To: CCL Subject: CCL: Multiwavefunction analysis Message-Id: <-47623-120919030858-24807-RhFH3EqNlvZQBgR1s3OyuQ++server.ccl.net> X-Original-From: "Sergio Manzetti" Content-Type: multipart/alternative; boundary="========GMXBoundary167021348038411315289" Date: Wed, 19 Sep 2012 09:06:51 +0200 MIME-Version: 1.0 Sent to CCL by: "Sergio Manzetti" [sergio.manzetti(!)gmx.com] --========GMXBoundary167021348038411315289 Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: 8bit Dear all, there is a program that was advised here in the CCL some months ago, called "Multiwfn", which runs in DOS. Does anyone know if there is a tutorial for this program? Thanks Sergio --========GMXBoundary167021348038411315289 Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: quoted-printable Dear all= , there is a program that was advised here in the CCL some months ago, call= ed "Multiwfn", which runs in DOS. Does anyone know if there is a tutorial f= or this program?
=20
=20 Thanks
=20
=20 Sergio --========GMXBoundary167021348038411315289-- From owner-chemistry@ccl.net Wed Sep 19 04:10:00 2012 From: "Sergio Manzetti sergio.manzetti{=}gmx.com" To: CCL Subject: CCL:G: Approach Message-Id: <-47624-120919040802-16436-rmnafixDXWamDDn9T0X9hA||server.ccl.net> X-Original-From: "Sergio Manzetti" Content-Type: multipart/alternative; boundary="========GMXBoundary167031348041174815525" Date: Wed, 19 Sep 2012 09:52:54 +0200 MIME-Version: 1.0 Sent to CCL by: "Sergio Manzetti" [sergio.manzetti~!~gmx.com] --========GMXBoundary167031348041174815525 Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: 8bit Dear All, I am looking for an approach to use Gaussian to study: - the oxidation rate of a given molecule A in vacuo with an oxidant B. - the nitration rate of a given molecule A in vacuo with a nitrocompound C - the oxidation rate of a given molecule A in solubilized state - the nitration rate of a given molecule A in a solubilized state Which method is appropriate and how should the modeling be approached? Does this require an excited states calculation or perturbation? Best wishes Sergio --========GMXBoundary167031348041174815525 Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: quoted-printable Dear All= , I am looking for an approach to use Gaussian to study:
=20
=20 - the oxidation rate of a given molecule A in vacuo with an oxidant B.
=20 - the nitration rate of a given molecule A in vacuo with a nitrocompound C<= br />=20 - the oxidation rate of a given molecule A  in solubilized state
= =20 - the nitration rate of a given molecule A in a solubilized state
=20
=20 Which method is appropriate and how should the modeling be approached? Does= this require an excited states calculation or perturbation?
=20
=20 Best wishes
=20
=20 Sergio
=20 --========GMXBoundary167031348041174815525-- From owner-chemistry@ccl.net Wed Sep 19 08:21:01 2012 From: "Sven Schirmer sven.schirmer:_:actelion.com" To: CCL Subject: CCL: Chemical structure recognition Message-Id: <-47625-120919044928-7087-TgxvOZtq55jQeyuUnv6xjA-#-server.ccl.net> X-Original-From: "Sven Schirmer" Date: Wed, 19 Sep 2012 04:49:27 -0400 Sent to CCL by: "Sven Schirmer" [sven.schirmer-x-actelion.com] Hello, I am looking for a program for optical chemical structure recognition. I would use it for pdf pictures like patents and pdf documents from online journals. I've read from several programs like OSRA, ChemReader, ChemOCR, CLiDE, Imago or MolRec. Each one says that is the best in comparison with the others using different test sets. Does anyone has experience with those programs? Which could you recommend and why do you recommend it? Thanks a lot and kind regards Sven Schirmer sven.schirmer=-=actelion.com From owner-chemistry@ccl.net Wed Sep 19 08:57:00 2012 From: "Pablo Vitoria Garcia pablo.vitoria===ehu.es" To: CCL Subject: CCL: Multiwavefunction analysis Message-Id: <-47626-120919045004-7311-rSgtq134W79uLp9dwoP8Xw[a]server.ccl.net> X-Original-From: Pablo Vitoria Garcia Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8; DelSp="Yes"; format="flowed" Date: Wed, 19 Sep 2012 10:49:54 +0200 MIME-Version: 1.0 Sent to CCL by: Pablo Vitoria Garcia [pablo.vitoria=-=ehu.es] Hi Sergio, If you refer to the program referenced in this paper 'Multiwfn: A multifunctional wavefunction analyzer' (http://onlinelibrary.wiley.com/doi/10.1002/jcc.22885/abstract), in its webpage (http://multiwfn.codeplex.com/) you can find the manual (with tutorials in Chapter 4) Regards, Pablo "Sergio Manzetti sergio.manzetti|*|gmx.com" ha escrito: > Dear all, there is a program that was advised here in the CCL some > months ago, called "Multiwfn", which runs in DOS. Does anyone know > if there is a tutorial for this program? > > Thanks > > Sergio > -- ******************************** Pablo Vitoria Garcia Servicios Generales de Investigación (SGIker), Unidad de RX Universidad del País Vasco (UPV/EHU) Fac. Ciencia y Tecnología, Edificio CD3 c/ Barrio Sarriena s/n, 48940 Leioa (Bizkaia) Tfno. +34 946015334 Fax +34 946013500 ******************************** From owner-chemistry@ccl.net Wed Sep 19 09:32:00 2012 From: "sobereva sobjubao]|[yahoo.com.cn" To: CCL Subject: CCL: Multiwavefunction analysis Message-Id: <-47627-120919051537-18936-ojeTGSJ58dQiffzb3z0E2Q_-_server.ccl.net> X-Original-From: sobereva Content-Type: multipart/alternative; boundary="1397300646-1430919730-1348046124=:13596" Date: Wed, 19 Sep 2012 17:15:24 +0800 (CST) MIME-Version: 1.0 Sent to CCL by: sobereva [sobjubao^yahoo.com.cn] --1397300646-1430919730-1348046124=:13596 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Hello, =C2=A0 More than forty tutorials of Multiwfn are presented in Chapter 4 of the pro= gram manual, which can be downloaded at Multiwfn website (http://Multiwfn.c= odeplex.com) =C2=A0 By the way, Multiwfn=C2=A0not only supports DOS (strictly speaking, Windows= ), but also supports Linux system. =C2=A0 Best wishes, =C2=A0 Tian Lu --- On Wed, 9/19/12, Sergio Manzetti sergio.manzetti|*|gmx.com wrote: > From: Sergio Manzetti sergio.manzetti|*|gmx.com Subject: CCL: Multiwavefunction analysis To: "Lu, Tian " Date: Wednesday, September 19, 2012, 3:06 PM Dear all, there is a program that was advised here in the CCL some months a= go, called "Multiwfn", which runs in DOS. Does anyone know if there is a tu= torial for this program? Thanks Sergio --1397300646-1430919730-1348046124=:13596 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
Hello,
 
More than forty tutorials of M= ultiwfn are presented in Chapter 4 of the program manual, which can be down= loaded at Multiwfn website (http:/= /Multiwfn.codeplex.com)
 
By the way, Multiwfn not only supports DOS (strictly speaking, Wi= ndows), but also supports Linux system.
 
Best wishes,
 
Tian Lu


--- On Wed, 9/19/12, Sergio Manzetti sergio.manzetti|*|gmx.= com <owner-chemistry..ccl.net> wrote:

From: Sergio Manzetti sergio.manzetti|*|gmx.com &= lt;owner-chemistry..ccl.net>
Subject: CCL: Multiwavefunction analysis<= BR>To: "Lu, Tian " <sobjubao..yahoo.com.cn>
Date: Wednesday= , September 19, 2012, 3:06 PM

Dear all, there is a program that was advised here in the= CCL some months ago, called "Multiwfn", which runs in DOS. Does anyone kno= w if there is a tutorial for this program?

Thanks

Sergio
--1397300646-1430919730-1348046124=:13596-- From owner-chemistry@ccl.net Wed Sep 19 11:22:00 2012 From: "Sergio Manzetti sergio.manzetti ~~ gmx.com" To: CCL Subject: CCL: Multiwavefunction analysis Message-Id: <-47628-120919094041-20387-Tb3yxJhXmiDvgMcwwE9yPw^_^server.ccl.net> X-Original-From: "Sergio Manzetti" Content-Type: multipart/alternative; boundary="========GMXBoundary167041348061966611112" Date: Wed, 19 Sep 2012 15:39:26 +0200 MIME-Version: 1.0 Sent to CCL by: "Sergio Manzetti" [sergio.manzetti[A]gmx.com] --========GMXBoundary167041348061966611112 Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: 8bit Thanks, that is the right program. Sergio ----- Original Message ----- > From: Pablo Vitoria Garcia pablo.vitoria===ehu.es Sent: 09/19/12 10:49 AM To: Manzetti, Sergio Subject: CCL: Multiwavefunction analysis Sent to CCL by: Pablo Vitoria Garcia [pablo.vitoria=-=ehu.es] Hi Sergio, If you refer to the program referenced in this paper 'Multiwfn: A multifunctional wavefunction analyzer' (http://onlinelibrary.wiley.com/doi/10.1002/jcc.22885/abstract), in its webpage (http://multiwfn.codeplex.com/) you can find the manual (with tutorials in Chapter 4) Regards, Pablo "Sergio Manzetti sergio.manzetti|*|gmx.com" ha escrito: > Dear all, there is a program that was advised here in the CCL some > months ago, called "Multiwfn", which runs in DOS. Does anyone know > if there is a tutorial for this program? > > Thanks > > Sergio > -- ******************************** Pablo Vitoria Garcia Servicios Generales de Investigación (SGIker), Unidad de RX Universidad del País Vasco (UPV/EHU) Fac. Ciencia y Tecnología, Edificio CD3 c/ Barrio Sarriena s/n, 48940 Leioa (Bizkaia) Tfno. +34 946015334 Fax +34 946013500 ********************************http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--========GMXBoundary167041348061966611112 Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: quoted-printable Thanks, = that is the right program.
=20
=20 Sergio
=20
=20

=20 =C2=A0

=20
=20

=20 ----- = Original Message -----

=20

=20 From: = Pablo Vitoria Garcia pablo.vitoria=3D=3D=3Dehu.es

=20

=20 Sent: = 09/19/12 10:49 AM

=20

=20 To: Ma= nzetti, Sergio

=20

=20 Subjec= t: CCL: Multiwavefunction analysis

=20
=20
=20
=20 
=20
Sent to CCL by: Pablo Vitoria Garcia [pablo.vitoria=3D-=3Dehu.es]=20
Hi Sergio,=20

If you refer to the program referenced in this paper 'Multiwfn: A =20
multifunctional wavefunction analyzer' =20
(http://onlinelibrary.wiley.com/doi/10.1002/jcc.22885/abstract), in =20
its webpage (http://multiwfn.codeplex.com/) you can find the manual =20
(with tutorials in Chapter 4)=20

Regards,=20
Pablo=20


"Sergio Manzetti sergio.manzetti|*|gmx.com" <owner-chemistry]-[ccl.net&g=
t; =20
ha escrito:=20

> Dear all, there is a program that was advised here in the CCL some =20
> months ago, called "Multiwfn", which runs in DOS. Does anyone know =20
> if there is a tutorial for this program?=20
>=20
>  Thanks=20
>=20
>  Sergio=20
>=20



--=20
********************************=20
Pablo Vitoria Garcia=20
Servicios Generales de Investigaci=C3=B3n (SGIker), Unidad de RX=20
Universidad del Pa=C3=ADs Vasco (UPV/EHU)=20
Fac. Ciencia y Tecnolog=C3=ADa, Edificio CD3=20
c/ Barrio Sarriena s/n, 48940 Leioa (Bizkaia)=20
Tfno. +34 946015334=20
Fax   +34 946013500=20
********************************=20



-=3D This is automatically added to each message by the mailing script =3D-=
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=20 --========GMXBoundary167041348061966611112-- From owner-chemistry@ccl.net Wed Sep 19 20:54:00 2012 From: "Supriya Shrestha shrestha.gsas#%#gmail.com" To: CCL Subject: CCL: Adding augmentation to the def2-TZVPP set Message-Id: <-47629-120919190855-2164-fVfUhFkupBPKBJcErUR73g^server.ccl.net> X-Original-From: "Supriya Shrestha" Date: Wed, 19 Sep 2012 19:08:54 -0400 Sent to CCL by: "Supriya Shrestha" [shrestha.gsas{}gmail.com] Hello CCLers! I got the def2-TZVPP set from the Basis set exchange and now I want to add augmentation to it. I am getting the augmentation part from the dunning basis set but I am unsure which augmented dunning set should I use: aug-cc-pVDZ or aug-cc-pVTZ. Since def2-TZVPP is a triple zeta basis set, I am guessing that the augmentation from aug-cc-pVTZ. Are there any specific/standard rules on how to add augmentation to a basis set? From owner-chemistry@ccl.net Wed Sep 19 22:39:01 2012 From: "Kirk Peterson kipeters{}wsu.edu" To: CCL Subject: CCL: Adding augmentation to the def2-TZVPP set Message-Id: <-47630-120919223505-15712-ZcCfd+e19qbI/+1hoCwKaA-x-server.ccl.net> X-Original-From: Kirk Peterson Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=us-ascii Date: Wed, 19 Sep 2012 19:34:55 -0700 Mime-Version: 1.0 (Mac OS X Mail 6.0 \(1486\)) Sent to CCL by: Kirk Peterson [kipeters .. wsu.edu] Dear Supriya, I would recommend not trying to mix diffuse functions from one basis set to add to another. Just do an even tempered extension of the most diffuse primitives of the def2-TZVPP basis set, i.e., if prim(n) is the most diffuse s primitive then your new diffuse s would be given simply by prim(n)/prim(n-1) * prim(n) . If you only have a single function in a given angular momentum just divide that exponent by 2.5, which is pretty standard. regards, -Kirk On Sep 19, 2012, at 4:08 PM, Supriya Shrestha shrestha.gsas#%#gmail.com wrote: > > Sent to CCL by: "Supriya Shrestha" [shrestha.gsas{}gmail.com] > Hello CCLers! > > I got the def2-TZVPP set from the Basis set exchange and now I want to add augmentation to it. I am getting the augmentation part from the dunning basis set but I am unsure which augmented dunning set should I use: aug-cc-pVDZ or aug-cc-pVTZ. Since def2-TZVPP is a triple zeta basis set, I am guessing that the augmentation from aug-cc-pVTZ. Are there any specific/standard rules on how to add augmentation to a basis set?> >