=A0

On Thu, Apr 1= 9, 2012 at 7:40 PM, Jussi Lehtola jussi.lehtola(-)helsinki.fi <owner-chemistry{:}ccl.net> wrote:=

Sent to CCL by: Jussi Lehtola [jussi.lehtola a helsinki.fi]
On Thu, 19 Apr 2012 01:51:53 -0400
"Mohammed Aly eliwa Chemist.msaleh-,-yahoo.com"

<owner-chemistry ~~ ccl.net> wrote:
> Sent to CCL by: "Mohammed Aly eliwa" [Chemist.msaleh:-:yahoo.com]
> Hi all
>
> I got an error message during optimization for the singlet says:
> "The combination of multiplicity 1 and =A0 869 electrons is impos= sible"

869 electrons CANNOT couple to a singlet. You need an even number of<= br> electrons to be able to couple to a singlet.
--
--------------------------------------------------------
Mr. Jussi Lehtola, M. Sc. =A0 =A0 =A0 =A0 Doctoral Student
jussi.lehtola ~~ helsinki.= fi =A0 =A0 =A0 =A0 Department of Physics
http://www.h= elsinki.fi/~jzlehtol =A0University of Helsinki
Office phone: +358 9 191 50 632 =A0 Finland
--------------------------------------------------------
Jussi Lehtola, FM =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Tohtorikoulutettava
jussi.lehtola ~~ helsinki.= fi =A0 =A0 =A0 =A0 Fysiikan laitos
http://www.h= elsinki.fi/~jzlehtol =A0Helsingin Yliopisto
Ty=F6puhelin: (0)9 191 50 632
--------------------------------------------------------

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--0015175cd096775d8b04be410789-- From owner-chemistry@ccl.net Sun Apr 22 11:31:01 2012 From: "Faina faina.dubnikov{:}mail.huji.ac.il" To: CCL Subject: CCL:G: particular optimization Message-Id: <-46752-120422031613-25005-3hQ1sqbLGWEkS64JajNzDQ||server.ccl.net> X-Original-From: "Faina" Content-Type: multipart/alternative; boundary="----=_NextPart_000_0486_01CD2070.EA590160" Date: Sun, 22 Apr 2012 10:16:00 +0300 MIME-Version: 1.0 Sent to CCL by: "Faina" [faina.dubnikov ~~ mail.huji.ac.il] This is a multi-part message in MIME format. ------=_NextPart_000_0486_01CD2070.EA590160 Content-Type: text/plain; charset="windows-1255" Content-Transfer-Encoding: quoted-printable Sorry, I forgot to write what program I mean. So I repeat my message. =20 I want to do particular optimization in Gaussian for the system, which = contains four molecules. I should optimize one from them with exactly = saved orientation (distances and angles) relative three other parts of = this system. =20 I succeed to save orientation relative the molecule via which my = optimized molecule is defined. However, its orientation relative other = two parts of the system changes.=20 Is there some possibility to dissolve this problem? =20 Thanks in advance =20 Faina =20 ------=_NextPart_000_0486_01CD2070.EA590160 Content-Type: text/html; charset="windows-1255" Content-Transfer-Encoding: quoted-printable

Sorry, I forgot to write what program I mean. = So I repeat=20 my message.

I want to do particular optimization in = Gaussian for the=20 system, which contains four molecules. I should optimize one from them = with=20 exactly saved orientation (distances and angles) relative three other = parts of=20 this system.

I succeed to save orientation relative the = molecule via=20 which my optimized molecule is defined. However, its orientation = relative other=20 two parts of the system changes.

Is there=20 some possibility to dissolve this problem?

Thanks in advance

Faina

------=_NextPart_000_0486_01CD2070.EA590160-- From owner-chemistry@ccl.net Sun Apr 22 14:09:00 2012 From: "Prashant Singh Rana psrana[-]gmail.com" To: CCL Subject: CCL: Good site for finding books ( Search and Download directly) Message-Id: <-46753-120422135050-15208-l9dfurI4W3mgSAt2ug0olQ^server.ccl.net> X-Original-From: Prashant Singh Rana Content-Type: multipart/alternative; boundary=0016e6d58d78f24bb204be4828eb Date: Sun, 22 Apr 2012 23:20:40 +0530 MIME-Version: 1.0 Sent to CCL by: Prashant Singh Rana [psrana^^^gmail.com] --0016e6d58d78f24bb204be4828eb Content-Type: text/plain; charset=UTF-8 Good site for finding books ( Search and Download directly) http://free-books.us.to/ -- Thanks & Regards Prashant Singh Rana PhD Research Scholar Department of Information & Communication Technology ABV-Indian Institute of Information Technology & Management (IIITM), Gwalior, MP, India. Contact: +91-9098236997 +91-9313889932 Email : psrana:-:iiitm.ac.in psrana:-:gmail.com "Try to Fail, BUT Don't Fail to Try" --0016e6d58d78f24bb204be4828eb Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Good site for finding books ( Search and Download directly)

http://free-books.us.to/

--
Thanks & Regards

Prashant Singh Rana
PhD Rese= arch Scholar
Department of Information & Communication Technology
ABV-Indian Inst= itute of Information Technology & Management (IIITM), Gwalior, MP, Indi= a.

Contact:=C2=A0 +91-9098236997
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0=C2=A0 +91-9313889932
Email=C2=A0=C2=A0 :=C2=A0=C2=A0 psrana:-:iiitm.ac.in
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 = psrana:-:gmail.com

"Try to Fail, BUT Don't Fail to Try&qu= ot;
--0016e6d58d78f24bb204be4828eb-- From owner-chemistry@ccl.net Sun Apr 22 15:36:00 2012 From: "Daniele Dondi kaliumster()gmail.com" To: CCL Subject: CCL:G: particular optimization Message-Id: <-46754-120422122938-22345-z187qAQwDF80cOIMjlR6Sw.:.server.ccl.net> X-Original-From: Daniele Dondi Content-Type: multipart/alternative; boundary=e89a8fb202284a24d904be470616 Date: Sun, 22 Apr 2012 18:29:24 +0200 MIME-Version: 1.0 Sent to CCL by: Daniele Dondi [kaliumster#gmail.com] --e89a8fb202284a24d904be470616 Content-Type: text/plain; charset=ISO-8859-1 Did you tried by 'freezing' coordinates? I mean, with the opt=modredundant command (and the list of frozen coordinates at the end of the output). DD 2012/4/22 Faina faina.dubnikov{:}mail.huji.ac.il > ** > > Sorry, I forgot to write what program I mean. So I repeat my message. > > **** ** > > I want to do particular optimization in Gaussian for the system, which > contains four molecules. I should optimize one from them with exactly saved > orientation (distances and angles) relative three other parts of this > system. > > I succeed to save orientation relative the molecule via which my optimized > molecule is defined. However, its orientation relative other two parts of > the system changes. > > Is there some possibility to dissolve this problem? > > ** ** > > Thanks in advance > > ** ** > > Faina > > ** ** > --e89a8fb202284a24d904be470616 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable

Did you tried by 'freezing' coordinates?= I mean, with the opt=3Dmodredundant command (and the list of frozen coordi= nates at the end of the output).

DD

2012/4/22 Faina faina.dubnikov{:}mail.= huji.ac.il <owner-chemistry:+:ccl.net>

Sorry, I forgot to write what program I mean. So I repea= t=20 my message.

=A0

I want to do particular optimization in Gaussian f= or the=20 system, which contains four molecules. I should optimize one from them with= =20 exactly saved orientation (distances and angles) relative three other parts= of=20 this system. =A0

I succeed to save orientation relative the molecule via= =20 which my optimized molecule is defined. However, its orientation relative o= ther=20 two parts of the system changes.

=A0Is there=20 some possibility to dissolve this problem?

=A0

Thanks in advance

=A0

Faina

=A0
<= /div>

--e89a8fb202284a24d904be470616-- From owner-chemistry@ccl.net Sun Apr 22 16:11:00 2012 From: "Daniele Dondi kaliumster+/-gmail.com" To: CCL Subject: CCL: paricular optimization Message-Id: <-46755-120422123902-28445-2hQZ+RF71l3bthYGcDRFJA^_^server.ccl.net> X-Original-From: "Daniele Dondi" Date: Sun, 22 Apr 2012 12:39:00 -0400 Sent to CCL by: "Daniele Dondi" [kaliumster:gmail.com] Did you tried by 'freezing' coordinates? I mean, with the opt=modredundant command (and the list of frozen coordinates at the end of the output). > "Faina faina.dubnikov/a\mail.huji.ac.il" wrote: > > Sent to CCL by: "Faina" [faina.dubnikov.:.mail.huji.ac.il] > This is a multi-part message in MIME format. > > ------=_NextPart_000_0401_01CD1E30.9B3EA590 > Content-Type: text/plain; > charset="windows-1255" > Content-Transfer-Encoding: quoted-printable > > Dear CCL subscribers > > =20 > > I want to do particular optimization in system, which contains four = > molecules. I should optimize one from them with exactly saved = > orientation (distances and angles) relative three other parts of this = > system.=20 > > I succeed to save orientation relative the molecule via which my = > optimized molecule is defined. However, its orientation relative other = > two parts of the system changes.=20 > > Is there some possibility to dissolve this problem? > > =20 > > Thanks in advance > > =20 > > Faina > > ------=_NextPart_000_0401_01CD1E30.9B3EA590 > Content-Type: text/html; > charset="windows-1255" > Content-Transfer-Encoding: quoted-printable > > > > http-equiv=3DContent-Type> > > > > >

face=3D"Times New Roman">Dear CCL subscribers

prefix =3D o ns =3D=20 > "urn:schemas-microsoft-com:office:office" /> face=3D"Times New Roman">

face=3D"Times New Roman">I want to do particular optimization in system, = > which=20 > contains four molecules. I should optimize one from them with exactly = > saved=20 > orientation (distances and angles) relative three other parts of this = > system.=20 >

face=3D"Times New Roman">I succeed to save orientation relative the = > molecule via=20 > which my optimized molecule is defined. However, its orientation = > relative other=20 > two parts of the system changes.

face=3D"Times New Roman"> yes"> Is there=20 > some possibility to dissolve this problem?

face=3D"Times New Roman">

face=3D"Times New Roman">Thanks in advance

face=3D"Times New Roman">

face=3D"Times New Roman">Faina

> > ------=_NextPart_000_0401_01CD1E30.9B3EA590-- > > From owner-chemistry@ccl.net Sun Apr 22 17:09:01 2012 From: "Wolf Ihlenfeldt wdi]_[xemistry.com" To: CCL Subject: CCL: Good site for finding books ( Search and Download directly) Message-Id: <-46756-120422155752-24556-my73Je21t6eP4e5xM0fHQA|server.ccl.net> X-Original-From: Wolf Ihlenfeldt Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Sun, 22 Apr 2012 21:57:45 +0200 MIME-Version: 1.0 Sent to CCL by: Wolf Ihlenfeldt [wdi.{}.xemistry.com] Are you out of your mind to advertise for such a site on this forum? The Wiley title Fluid Mechanics, Heat Transfer, and Mass Transfer: Chemical Engineering Practice easily found in the 'last added' section was only published April 12th, 2011 and retails on Amazon.com for USD 125. This is most definitely not a text in the public domain. My guess is that Wiley's lawyers will be most interested in your post and potential association with that site.... On Sun, Apr 22, 2012 at 7:50 PM, Prashant Singh Rana psrana[-]gmail.com wrote: > > Good site for finding books ( Search and Download directly) > > http://free-books.us.to/ > > > -- > Thanks & Regards > > Prashant Singh Rana > PhD Research Scholar > Department of Information & Communication Technology > ABV-Indian Institute of Information Technology & Management (IIITM), Gwalior, MP, India. > > Contact: +91-9098236997 > +91-9313889932 > Email : psrana|,|iiitm.ac.in > psrana|,|gmail.com > > "Try to Fail, BUT Don't Fail to Try" -- Wolf-D. Ihlenfeldt - Xemistry GmbH - wdi{}xemistry.com Phone: +49 6174 201455 - Fax +49 6174 209665 --- xemistry gmbh – Geschäftsführer/Managing Director: Dr. W. D. Ihlenfeldt Address: Hainholzweg 11, D-61462 Königstein, Germany HR Königstein B7522 : Ust/VAT ID DE215316329 : DUNS 34-400-1719