From owner-chemistry@ccl.net Mon Jan 5 02:49:01 2015 From: "Utpal Sarkar utpalchemiitkgp ~~ gmail.com" To: CCL Subject: CCL:G: Assignment of electronic charges on different atoms Message-Id: <-50849-150105024738-5605-n6hk07nQXXkmWmfQTc0EAQ^-^server.ccl.net> X-Original-From: Utpal Sarkar Content-Type: multipart/alternative; boundary=001a11348fd6170ac3050be2e708 Date: Mon, 5 Jan 2015 13:17:31 +0530 MIME-Version: 1.0 Sent to CCL by: Utpal Sarkar [utpalchemiitkgp**gmail.com] --001a11348fd6170ac3050be2e708 Content-Type: text/plain; charset=UTF-8 How do you localize an electron at a specific point ? doesn't it contradict uncertainty principle? utpal On Mon, Jan 5, 2015 at 8:12 AM, Partha Sengupta anapspsmo*o*gmail.com < owner-chemistry:+:ccl.net> wrote: > Friends, Is it possible assign specific electronic charges on different > atoms in the molecular description as per the user's choice in Gaussian 09 > W program ? > > Partha Sarathi Sengupta > > -- > Dr. Partha Sarathi Sengupta > Associate Professor > Vivekananda Mahavidyalaya, Burdwan > --001a11348fd6170ac3050be2e708 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
How do you localize an electron at a specific point ?= doesn't it contradict uncertainty principle?

= utpal=C2=A0

On Mon, Jan 5, 2015 at 8:12 AM, Partha Sengupta anapspsmo*o*gmail.com <owner-chemistry:+:ccl.net>= wrote:
Frie= nds, Is it possible assign specific electronic charges on different atoms i= n the molecular description as per the user's choice in Gaussian 09 W p= rogram ?

Partha Sarathi Sengupta

--
Dr. Partha Sar= athi Sengupta
Associate Professor
Vivekananda Mahavidyalaya, Burdwan<= /div>

--001a11348fd6170ac3050be2e708-- From owner-chemistry@ccl.net Mon Jan 5 07:38:01 2015 From: "Partha Sengupta anapspsmo[A]gmail.com" To: CCL Subject: CCL:G: Assignment of electronic charges on different atoms Message-Id: <-50850-150105070036-21715-lmTWnpBHX8YoEcsCo37TKQ _ server.ccl.net> X-Original-From: Partha Sengupta Content-Type: multipart/alternative; boundary=089e013d1704d9fb85050be66f57 Date: Mon, 5 Jan 2015 17:30:30 +0530 MIME-Version: 1.0 Sent to CCL by: Partha Sengupta [anapspsmo**gmail.com] --089e013d1704d9fb85050be66f57 Content-Type: text/plain; charset=UTF-8 For the determination of hyperpolarizablity/optimized parameter of a molecular system we get the Mulliken atomic charges: like 1 1 N -0.627468 2 C -0.089856 3 C -0.123465 4 C -0.188188 5 C -0.269616 .... etc. In the same way, is it possible to assign the charges on the atoms according to users choice as a command 1 1 N -0.727468 2 C -0.009856 3 C -0.123465 4 C -0.188188 5 C -0.269616 etc. Partha On Mon, Jan 5, 2015 at 1:17 PM, Utpal Sarkar utpalchemiitkgp ~~ gmail.com < owner-chemistry[#]ccl.net> wrote: > How do you localize an electron at a specific point ? doesn't it > contradict uncertainty principle? > > utpal > > On Mon, Jan 5, 2015 at 8:12 AM, Partha Sengupta anapspsmo*o*gmail.com < > owner-chemistry^ccl.net> wrote: > >> Friends, Is it possible assign specific electronic charges on different >> atoms in the molecular description as per the user's choice in Gaussian 09 >> W program ? >> >> Partha Sarathi Sengupta >> >> -- >> Dr. Partha Sarathi Sengupta >> Associate Professor >> Vivekananda Mahavidyalaya, Burdwan >> > > -- Dr. Partha Sarathi Sengupta Associate Professor Vivekananda Mahavidyalaya, Burdwan --089e013d1704d9fb85050be66f57 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
For the determination of hyperpol= arizablity/optimized parameter=C2=A0 of a molecular system we get the Mulli= ken atomic charges: like
=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 1
=C2=A0=C2=A0=C2=A0=C2=A0 1=C2=A0 N= =C2=A0=C2=A0 -0.627468
=C2=A0=C2=A0=C2=A0=C2=A0 2=C2=A0 C=C2=A0=C2=A0 -0= .089856
=C2=A0=C2=A0=C2=A0=C2=A0 3=C2=A0 C=C2=A0=C2=A0 -0.123465
=C2= =A0=C2=A0=C2=A0=C2=A0 4=C2=A0 C=C2=A0=C2=A0 -0.188188
=C2=A0=C2=A0=C2=A0= =C2=A0 5=C2=A0 C=C2=A0=C2=A0 -0.269616
....
etc.
In t= he same way, is it possible to assign
the charges on the atoms ac= cording to users choice as a command=C2=A0
1
=C2=A0=C2=A0=C2=A0=C2= =A0 1=C2=A0 N=C2=A0=C2=A0 -0.727468
=C2=A0=C2=A0=C2=A0=C2=A0 2=C2=A0 C= =C2=A0=C2=A0 -0.009856
=C2=A0=C2=A0=C2=A0=C2=A0 3=C2=A0 C=C2=A0=C2=A0 -0= .123465
=C2=A0=C2=A0=C2=A0=C2=A0 4=C2=A0 C=C2=A0=C2=A0 -0.188188
=C2= =A0=C2=A0=C2=A0=C2=A0 5=C2=A0 C=C2=A0=C2=A0 -0.269616
etc.
Partha


On Mon, Jan 5, = 2015 at 1:17 PM, Utpal Sarkar utpalchemiitkgp ~~ gmail.com <owner-chemistry[#]ccl.net> wrote:
<= blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1px= #ccc solid;padding-left:1ex">
How do you localize an = electron at a specific point ? doesn't it contradict uncertainty princi= ple?

utpal=C2=A0
=

On Mon, Jan 5, 2015 at 8:12 AM, Partha Sengupta anapspsmo*o*gmail.com <owner-chemistry^cc= l.net> wrote:
Friends, Is it possible assign specific electronic charges on diff= erent atoms in the molecular description as per the user's choice in Ga= ussian 09 W program ?

Partha Sarathi Sengupta

--
Dr. Partha Sarathi= Sengupta
Associate Professor
Vivekananda Mahavidyalaya, Burdwan




--
Dr. Partha Sarathi Sengupta
Associate Professor
= Vivekananda Mahavidyalaya, Burdwan
--089e013d1704d9fb85050be66f57-- From owner-chemistry@ccl.net Mon Jan 5 08:46:01 2015 From: "Renier Dreyer renier.dreyer(0)crunchyard.com" To: CCL Subject: CCL: Quantum Espresso now on CrunchYard Message-Id: <-50851-150105060247-18384-EjjkVOMaJJhYl8vZB4KiOw[-]server.ccl.net> X-Original-From: "Renier Dreyer" Date: Mon, 5 Jan 2015 06:02:46 -0500 Sent to CCL by: "Renier Dreyer" [renier.dreyer~~crunchyard.com] CrunchYard is pleased to announce that the latest version of Quantum Espresso is now available on their HPC platform. CrunchYard offers cost effective, user-friendly, secure and reliable simulations online on a pay per use basis. This provides computational chemists around the world the ability to run their own simulations without capital expenses or middle men Start using Quantum Espresso resource efficiently right away! Simply register at www.crunchyard.com or contact Dr. Renier Dreyer at +27 (0) 11 717-6379 or renier.dreyer()crunchyard.com From owner-chemistry@ccl.net Mon Jan 5 11:06:00 2015 From: "=?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal victor**fluor.quimica.uniovi.es" To: CCL Subject: CCL: Assignment of electronic charges on different atoms Message-Id: <-50852-150105060614-18611-CJsGUgVCvL4fiuFFg+7lIg(a)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: Mon, 05 Jan 2015 11:47:54 +0100 MIME-version: 1.0 Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor() fluor.quimica.uniovi.es] On Mon, Jan 05, 2015 at 01:17:31PM +0530, Utpal Sarkar utpalchemiitkgp ~~ gmail.com wrote: > How do you localize an electron at a specific point ? doesn't it contradict > uncertainty principle? Why do you identify an aton with a point? First, you can use QTAIM to assign a charge to an atom of a functional group. There are other possibilities of localization too. Do you need/want references? Regards, Dr. Víctor Luaña -- \|/a "Have no fear of perfection, you will never attain it!" |^.^| "No tengas miedo de la perfección, nunca la alcanzarás" +-!OO--\_/--OO!--------------------------------+---------------------- ! Dr.Víctor Luaña ! (Salvador Dalí) ! Departamento de Química Física y Analítica ! ! Universidad de Oviedo, 33006-Oviedo, Spain ! ! e-mail: victor : fluor.quimica.uniovi.es ! ! phone: +34-985-103491 fax: +34-985-103125 ! +----------------------------------------------+ GroupPage : http://azufre.quimica.uniovi.es/ (being reworked) From owner-chemistry@ccl.net Mon Jan 5 21:42:00 2015 From: "Partha Sengupta anapspsmo*o*gmail.com" To: CCL Subject: CCL: Assignment of electronic charges on different atoms Message-Id: <-50853-150105125954-26573-mDNFcwQC/VKkPqH+CA4kDQ^_^server.ccl.net> X-Original-From: Partha Sengupta Content-Type: multipart/alternative; boundary=089e011615f2d5a075050beb74a4 Date: Mon, 5 Jan 2015 23:29:48 +0530 MIME-Version: 1.0 Sent to CCL by: Partha Sengupta [anapspsmo . gmail.com] --089e011615f2d5a075050beb74a4 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Sir, I want to know the structural deformation of drug molecule working in the synaptic node. I really need the references. I have no knowledge about *QTAIM .* *Please clarify that.* *Sincerely,* *Partha * On Mon, Jan 5, 2015 at 4:17 PM, V=C3=ADctor Lua=C3=B1a Cabal victor** fluor.quimica.uniovi.es wrote: > > Sent to CCL by: =3D?iso-8859-1?Q?V=3DEDctor_Lua=3DF1a?=3D Cabal [victor() > fluor.quimica.uniovi.es] > On Mon, Jan 05, 2015 at 01:17:31PM +0530, Utpal Sarkar utpalchemiitkgp ~~ > gmail.com wrote: > > How do you localize an electron at a specific point ? doesn't it > contradict > > uncertainty principle? > > Why do you identify an aton with a point? > First, you can use QTAIM to assign a charge > to an atom of a functional group. > There are other possibilities of localization too. > > Do you need/want references? > > Regards, > Dr. V=C3=ADctor Lua=C3=B1a > > -- > \|/a "Have no fear of perfection, you will never attain it!" > |^.^| "No tengas miedo de la perfecci=C3=B3n, nunca la alcanzar=C3= =A1s" > +-!OO--\_/--OO!--------------------------------+---------------------- > ! Dr.V=C3=ADctor Lua=C3=B1a ! (Salvador Dal= =C3=AD) > ! Departamento de Qu=C3=ADmica F=C3=ADsica y Anal=C3=ADtica ! > ! Universidad de Oviedo, 33006-Oviedo, Spain ! > ! e-mail: victor * fluor.quimica.uniovi.es ! > ! phone: +34-985-103491 fax: +34-985-103125 ! > +----------------------------------------------+ > GroupPage : http://azufre.quimica.uniovi.es/ (being reworked) > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --=20 Dr. Partha Sarathi Sengupta Associate Professor Vivekananda Mahavidyalaya, Burdwan --089e011615f2d5a075050beb74a4 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Sir, I want to know the structura= l deformation of drug molecule working in the synaptic node.
I rea= lly need the references.
I have no knowledge about=C2=A0QTAIM .=
Please clarify that.
Sincerely,
Partha

On Mon, Jan 5, 2015 at 4:17 PM, V=C3=ADctor Lua=C3=B1a Cabal vic= tor**fluor.quimica.uniovi.es= <owner-chemistry[-]ccl.net> wrote:

Sent to CCL by: =3D?iso-8859-1?Q?V=3DEDctor_Lua=3DF1a?=3D Cabal [victor() <= a href=3D"http://fluor.quimica.uniovi.es" target=3D"_blank">fluor.quimica.u= niovi.es]
On Mon, Jan 05, 2015 at 01:17:31PM +0530, Utpal Sarkar utpalchemiitkgp ~~ <= a href=3D"http://gmail.com" target=3D"_blank">gmail.com wrote:
> How do you localize an electron at a specific point ? doesn't it c= ontradict
> uncertainty principle?

Why do you identify an aton with a point?
First, you can use QTAIM to assign a charge
to an atom of a functional group.
There are other possibilities of localization too.

Do you need/want references?

Regards,
=C2=A0 =C2=A0 =C2=A0 =C2=A0 Dr. V=C3=ADctor Lua=C3=B1a

--
=C2=A0 =C2=A0 =C2=A0 =C2=A0\|/a=C2=A0 "Have no fear of perfection, you= will never attain it!"
=C2=A0 =C2=A0 =C2=A0 |^.^|=C2=A0 "No tengas miedo de la perfecci=C3=B3= n, nunca la alcanzar=C3=A1s"
+-!OO--\_/--OO!--------------------------------+----------------------
!=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 Dr.V=C3=ADctor Lua=C3=B1a=C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0! (Salvador D= al=C3=AD)
! Departamento de Qu=C3=ADmica F=C3=ADsica y Anal=C3=ADtica=C2=A0 =C2=A0! ! Universidad de Oviedo, 33006-Oviedo, Spain=C2=A0 =C2=A0!
! e-mail:=C2=A0 =C2=A0victor * fluor.quimica.uniovi.es=C2=A0 =C2=A0 =C2=A0!
! phone: +34-985-103491=C2=A0 fax: +34-985-103125=C2=A0 =C2=A0!
+----------------------------------------------+
=C2=A0GroupPage : http://azufre.quimica.uniovi.es/=C2=A0 (being reworked)



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--
Dr. Partha Sarathi Sengupta
Associate Professor
Vivekananda M= ahavidyalaya, Burdwan
--089e011615f2d5a075050beb74a4--