From owner-chemistry@ccl.net Mon Oct 20 01:26:00 2014 From: "nagams nagams===rpi.edu" To: CCL Subject: CCL: Representation Message-Id: <-50607-141020012403-23852-9d6NFW8w/jE6SpVH3ag3Gw- -server.ccl.net> X-Original-From: nagams Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Mon, 20 Oct 2014 10:53:56 +0530 MIME-Version: 1.0 Sent to CCL by: nagams [nagams.:.rpi.edu] On 2014-10-19 15:58, Sergio Manzetti sergio.manzetti]=[outlook.com wrote: > Sent to CCL by: "Sergio Manzetti" [sergio.manzetti{:}outlook.com] > When I list up D_inf_h in the matrix it looks as such: > > E, 3C2, i, 3sigma > ____________________________ > Gamma_1 1 1 1 1 > Gamma_2 x y z w > Gamma_3 x2 y3 z3 w3 > Gamma_4 x3 y3 z3 w3 > This is NOT the character table for D_inf_h. The group has an infinite number of symmetry operations and an infinite number of irreducible representations. Please look it up in a book (e.g. F.A.Cotton's "Chemical Applications of Group Theory") or even on Wikipedia http://en.wikipedia.org/wiki/List_of_character_tables_for_chemically_important_3D_point_groups Sukumar > > Would this actually be right, or should a 4 th column be added for > C_inf ? > > > Thanks!> To recover the email address of the author of the message, please > change From owner-chemistry@ccl.net Mon Oct 20 04:41:00 2014 From: "Sergio Manzetti sergio.manzetti::outlook.com" To: CCL Subject: CCL: Representation Message-Id: <-50608-141020044040-22179-JtNA8j9XeB1A/V7pffb/hA(~)server.ccl.net> X-Original-From: "Sergio Manzetti" Date: Mon, 20 Oct 2014 04:40:30 -0400 Sent to CCL by: "Sergio Manzetti" [sergio.manzetti+/-outlook.com] Hi Sukumar. It is exactly the book that I am reading and it does not have the representation for D_inf_h. Therefore I asked CCL, but no answer so far. Cheers Sergio Sent to CCL by: nagams [nagams.:.rpi.edu] On 2014-10-19 15:58, Sergio Manzetti sergio.manzetti]=[outlook.com wrote: > Sent to CCL by: "Sergio Manzetti" [sergio.manzetti{:}outlook.com] > When I list up D_inf_h in the matrix it looks as such: > > E, 3C2, i, 3sigma > ____________________________ > Gamma_1 1 1 1 1 > Gamma_2 x y z w > Gamma_3 x2 y3 z3 w3 > Gamma_4 x3 y3 z3 w3 > This is NOT the character table for D_inf_h. The group has an infinite number of symmetry operations and an infinite number of irreducible representations. Please look it up in a book (e.g. F.A.Cotton's "Chemical Applications of Group Theory") or even on Wikipedia http://en.wikipedia.org/wiki/List_of_character_tables_for_chemically_important_3D_point_groups Sukumar > > Would this actually be right, or should a 4 th column be added for > C_inf ? > > > Thanks!> To recover the email address of the author of the message, please > changehttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtToo many newsletters? You can unsubscribe. From owner-chemistry@ccl.net Mon Oct 20 05:21:01 2014 From: "uekstrom=-=gmail.com uekstrom=-=gmail.com" To: CCL Subject: CCL: Representation Message-Id: <-50609-141020051246-6042-g7WTb10I1FsHW3lhlCiDQQ . server.ccl.net> X-Original-From: "uekstrom#%#gmail.com" Content-Type: multipart/alternative; boundary=001a11c20ccad512ed0505d71d17 Date: Mon, 20 Oct 2014 11:12:40 +0200 MIME-Version: 1.0 Sent to CCL by: "uekstrom a gmail.com" [uekstrom a gmail.com] --001a11c20ccad512ed0505d71d17 Content-Type: text/plain; charset=UTF-8 Dear Sergio, you might want to look at Lie groups and Lie algebras. Chemistry books are not necessarily the best place to learn about these things, i.e. at C_24 you are already at the end of the greek alphabet :-) Regards, Ulf 2014-10-20 10:40 GMT+02:00 Sergio Manzetti sergio.manzetti::outlook.com < owner-chemistry~!~ccl.net>: > > Sent to CCL by: "Sergio Manzetti" [sergio.manzetti+/-outlook.com] > Hi Sukumar. It is exactly the book that I am reading and it does not have > the representation for D_inf_h. Therefore I asked CCL, but no answer so far. > > Cheers > > Sergio > > > > Sent to CCL by: nagams [nagams.:.rpi.edu] > On 2014-10-19 15:58, Sergio Manzetti sergio.manzetti]=[outlook.com > wrote: > > Sent to CCL by: "Sergio Manzetti" [sergio.manzetti{:}outlook.com] > > When I list up D_inf_h in the matrix it looks as such: > > > > E, 3C2, i, 3sigma > > ____________________________ > > Gamma_1 1 1 1 1 > > Gamma_2 x y z w > > Gamma_3 x2 y3 z3 w3 > > Gamma_4 x3 y3 z3 w3 > > > This is NOT the character table for D_inf_h. The group has an infinite > number of symmetry operations and an infinite number of irreducible > representations. Please look it up in a book (e.g. F.A.Cotton's > "Chemical Applications of Group Theory") or even on Wikipedia > > http://en.wikipedia.org/wiki/List_of_character_tables_for_chemically_important_3D_point_groups > > Sukumar > > > > > Would this actually be right, or should a 4 th column be added for > > C_inf ? > > > > > > Thanks!> To recover the email address of the author of the message, > please > > changehttp:// > www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtToo > many newsletters? You can unsubscribe.> > > --001a11c20ccad512ed0505d71d17 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear Sergio,
you migh= t want to look at Lie groups and Lie algebras. Chemistry books are not nece= ssarily the best place to learn about these things, i.e. at C_24 you are al= ready at the end of the greek alphabet :-)

Re= gards,
Ulf

2014-10-20 10= :40 GMT+02:00 Sergio Manzetti sergio.manzetti::outlook.com <owner-chemistry~!~ccl.net>:

Sent to CCL by: "Sergio=C2=A0 Manzetti" [sergio.manzetti+/-outlook.com]
Hi Sukumar. It is exactly the book that I am reading and it does not have t= he representation for D_inf_h. Therefore I asked CCL, but no answer so far.=

Cheers

Sergio



Sent to CCL by: nagams [nagams.:.rpi.edu]
On 2014-10-19 15:58, Sergio Manzetti sergio.manzetti]=3D[outlook.com
wrote:
> Sent to CCL by: "Sergio=C2=A0 Manzetti" [sergio.manzetti{:}<= a href=3D"http://outlook.com" target=3D"_blank">outlook.com]
> When I list up D_inf_h in the matrix it looks as such:
>
>=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 E, 3C2, i, 3sigma
> ____________________________
> Gamma_1=C2=A0 =C2=A0 =C2=A01=C2=A0 =C2=A01=C2=A0 =C2=A01=C2=A0 =C2=A01=
> Gamma_2=C2=A0 =C2=A0 =C2=A0x=C2=A0 =C2=A0y=C2=A0 =C2=A0z=C2=A0 =C2=A0w=
> Gamma_3=C2=A0 =C2=A0 =C2=A0x2=C2=A0 y3=C2=A0 z3=C2=A0 w3
> Gamma_4=C2=A0 =C2=A0 =C2=A0x3=C2=A0 y3=C2=A0 z3=C2=A0 w3
>
This is NOT the character table for D_inf_h. The group has an infinite
number of symmetry operations and an infinite number of irreducible
representations. Please look it up in a book (e.g. F.A.Cotton's
"Chemical Applications of Group Theory") or even on Wikipedia
http://en.wikipedia.org/w= iki/List_of_character_tables_for_chemically_important_3D_point_groups
Sukumar

>
> Would this actually be right, or should a 4 th column be added for
> C_inf ?
>
>
> Thanks!> To recover the email address of the author of the message,= please
> changehttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp= ://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtToo<= /a> many newsletters? You can unsubscribe.



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--001a11c20ccad512ed0505d71d17-- From owner-chemistry@ccl.net Mon Oct 20 06:31:01 2014 From: "nagams nagams_._rpi.edu" To: CCL Subject: CCL: Representation Message-Id: <-50610-141020062544-17301-x79Shsx3s/vXY0mgLfzaIQ!^!server.ccl.net> X-Original-From: nagams Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Mon, 20 Oct 2014 15:55:37 +0530 MIME-Version: 1.0 Sent to CCL by: nagams [nagams._-_.rpi.edu] On 2014-10-20 14:10, Sergio Manzetti sergio.manzetti::outlook.com wrote: > Sent to CCL by: "Sergio Manzetti" [sergio.manzetti+/-outlook.com] > Hi Sukumar. It is exactly the book that I am reading and it does not > have the representation for D_inf_h. Therefore I asked CCL, but no > answer so far. > > Cheers > > Sergio > > My edition does! (Wiley Eastern 2nd ed.) In any case, it is as in the wikipedia link I have cited below. Cheers! Sukumar > > Sent to CCL by: nagams [nagams.:.rpi.edu] > On 2014-10-19 15:58, Sergio Manzetti sergio.manzetti]=[outlook.com > wrote: >> Sent to CCL by: "Sergio Manzetti" [sergio.manzetti{:}outlook.com] >> When I list up D_inf_h in the matrix it looks as such: >> >> E, 3C2, i, 3sigma >> ____________________________ >> Gamma_1 1 1 1 1 >> Gamma_2 x y z w >> Gamma_3 x2 y3 z3 w3 >> Gamma_4 x3 y3 z3 w3 >> > This is NOT the character table for D_inf_h. The group has an infinite > number of symmetry operations and an infinite number of irreducible > representations. Please look it up in a book (e.g. F.A.Cotton's > "Chemical Applications of Group Theory") or even on Wikipedia > http://en.wikipedia.org/wiki/List_of_character_tables_for_chemically_important_3D_point_groups > > Sukumar > >> >> Would this actually be right, or should a 4 th column be added for >> C_inf ? >> >> >> Thanks!> To recover the email address of the author of the message, >> please >> changehttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtToo >> many newsletters? You can unsubscribe.> To recover the email address of the author of the message, please > change From owner-chemistry@ccl.net Mon Oct 20 07:07:01 2014 From: "=?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal victor^^^fluor.quimica.uniovi.es" To: CCL Subject: CCL: Representation Message-Id: <-50611-141020070438-3830-H3dArIprRzkt1G4SkaXSew/./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, 20 Oct 2014 12:53:34 +0200 MIME-version: 1.0 Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor^_^fluor.quimica.uniovi.es] On Mon, Oct 20, 2014 at 04:40:30AM -0400, Sergio Manzetti sergio.manzetti::outlook.com wrote: > > Sent to CCL by: "Sergio Manzetti" [sergio.manzetti+/-outlook.com] > Hi Sukumar. It is exactly the book that I am reading and it does > not have the representation for D_inf_h. Therefore I asked CCL, but no > answer so far. Point group symmetry character tables that you have freely available: For the linear groups: As for a manual to understand the linear groups I still reccomend you Hamermesh and Lomont if you are ready for an advanced treatment, or Cotton if you need the basic stuff. In quantum mechanics it is simpler to use the angular momentum Lz in the case of the linear groups. In fact, the name of the irreducible representations correspond to the Lz eigenvalues combined with other syymetry elements. Regards, Víctor Luaña -- \|/a "After years of working on a problem the genius shout: |^.^| what an idiot I am ... the solution is trivial!' +-!OO--\_/--OO!------------------------------+----------------------- ! Dr.Víctor Luaña ! ! 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 Oct 20 07:42:00 2014 From: "Sergio Manzetti sergio.manzetti(~)outlook.com" To: CCL Subject: CCL: Representation Message-Id: <-50612-141020071128-8911-gKt+0WZk73VhCp15rPCSNw]=[server.ccl.net> X-Original-From: "Sergio Manzetti" Date: Mon, 20 Oct 2014 07:11:26 -0400 Sent to CCL by: "Sergio Manzetti" [sergio.manzetti||outlook.com] Great Sukumar! Can you explain to us it then? Thanks! Sergio Sent to CCL by: nagams [nagams.++.rpi.edu] On 2014-10-20 14:10, Sergio Manzetti sergio.manzetti::outlook.com wrote: > Sent to CCL by: "Sergio Manzetti" [sergio.manzetti+/-outlook.com] > Hi Sukumar. It is exactly the book that I am reading and it does not > have the representation for D_inf_h. Therefore I asked CCL, but no > answer so far. > > Cheers > > Sergio > > My edition does! (Wiley Eastern 2nd ed.) In any case, it is as in the wikipedia link I have cited below. Cheers! Sukumar > > Sent to CCL by: nagams [nagams.:.rpi.edu] > On 2014-10-19 15:58, Sergio Manzetti sergio.manzetti]=[outlook.com > wrote: >> Sent to CCL by: "Sergio Manzetti" [sergio.manzetti{:}outlook.com] >> When I list up D_inf_h in the matrix it looks as such: >> >> E, 3C2, i, 3sigma >> ____________________________ >> Gamma_1 1 1 1 1 >> Gamma_2 x y z w >> Gamma_3 x2 y3 z3 w3 >> Gamma_4 x3 y3 z3 w3 >> > This is NOT the character table for D_inf_h. The group has an infinite > number of symmetry operations and an infinite number of irreducible > representations. Please look it up in a book (e.g. F.A.Cotton's > "Chemical Applications of Group Theory") or even on Wikipedia > http://en.wikipedia.org/wiki/List_of_character_tables_for_chemically_important_3D_point_groups > > Sukumar > >> >> Would this actually be right, or should a 4 th column be added for >> C_inf ? >> >> >> Thanks!> To recover the email address of the author of the message, >> please >> changehttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtToo >> many newsletters? You can unsubscribe.> To recover the email address of the author of the message, please > changehttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtToo many newsletters? You can unsubscribe. From owner-chemistry@ccl.net Mon Oct 20 08:17:00 2014 From: "Kanters, Rene rkanters.(a).richmond.edu" To: CCL Subject: CCL: [CCL] Representation Message-Id: <-50613-141020073224-24718-ht0dyurEnJR2VyPJHQunJw(a)server.ccl.net> X-Original-From: "Kanters, Rene" Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_7607828D6DF34ADDA7442F0571C371FErichmondedu_" Date: Mon, 20 Oct 2014 11:32:17 +0000 MIME-Version: 1.0 Sent to CCL by: "Kanters, Rene" [rkanters^^richmond.edu] --_000_7607828D6DF34ADDA7442F0571C371FErichmondedu_ Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: base64 V2VicWMgaGFzIGEgcGFnZSB3aXRoIHBvaW5ncm91cHMgYW5kIHRoZWlyIGNoYXJhY3RlciB0YWJs ZXMgYXQgOiBodHRwOi8vd3d3LndlYnFjLm9yZy9zeW1tZXRyeS5waHANCg0KUmVuw6kNCg0KT24g T2N0IDIwLCAyMDE0LCBhdCA0OjQwIEFNLCBTZXJnaW8gTWFuemV0dGkgc2VyZ2lvLm1hbnpldHRp OjpvdXRsb29rLmNvbTxodHRwOi8vb3V0bG9vay5jb20+IDxvd25lci1jaGVtaXN0cnlAY2NsLm5l 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"berger##chem.helsinki.fi" To: CCL Subject: CCL: Representation Message-Id: <-50614-141020082938-24510-MRFYYlWliZdAsXrWl2XHsw===server.ccl.net> X-Original-From: berger^^^chem.helsinki.fi Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Mon, 20 Oct 2014 15:29:24 +0300 MIME-Version: 1.0 Sent to CCL by: berger|-|chem.helsinki.fi Two sources which served me well: http://www.webqc.org/symmetry.php (this one contains the two Lie groups C_\infty_n and D_\infty_h) http://gernot-katzers-spice-pages.com/character_tables/index.html That one not, but it contains the symmtry lableling of spherical orbials up to i orbitals. > Sent to CCL by: nagams [nagams....rpi.edu] > On 2014-10-20 14:10, Sergio Manzetti sergio.manzetti::outlook.com wrote: >> Sent to CCL by: "Sergio Manzetti" [sergio.manzetti+/-outlook.com] >> Hi Sukumar. It is exactly the book that I am reading and it does not >> have the representation for D_inf_h. Therefore I asked CCL, but no >> answer so far. >> >> Cheers >> >> Sergio >> >> > > My edition does! (Wiley Eastern 2nd ed.) In any case, it is as in the > wikipedia link I have cited below. > > Cheers! > Sukumar > >> >> Sent to CCL by: nagams [nagams.:.rpi.edu] >> On 2014-10-19 15:58, Sergio Manzetti sergio.manzetti]=[outlook.com >> wrote: >>> Sent to CCL by: "Sergio Manzetti" [sergio.manzetti{:}outlook.com] >>> When I list up D_inf_h in the matrix it looks as such: >>> >>> E, 3C2, i, 3sigma >>> ____________________________ >>> Gamma_1 1 1 1 1 >>> Gamma_2 x y z w >>> Gamma_3 x2 y3 z3 w3 >>> Gamma_4 x3 y3 z3 w3 >>> >> This is NOT the character table for D_inf_h. The group has an infinite >> number of symmetry operations and an infinite number of irreducible >> representations. Please look it up in a book (e.g. F.A.Cotton's >> "Chemical Applications of Group Theory") or even on Wikipedia >> http://en.wikipedia.org/wiki/List_of_character_tables_for_chemically_important_3D_point_groups >> >> Sukumar >> >>> >>> Would this actually be right, or should a 4 th column be added for >>> C_inf ? >>> >>> >>> Thanks!> To recover the email address of the author of the message, >>> please >>> changehttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtToo >>> many newsletters? You can unsubscribe.> To recover the email address of >>> the author of the message, please >> change> > > From owner-chemistry@ccl.net Mon Oct 20 09:27:01 2014 From: "Arvydas Tamulis tamulis9+/-gmail.com" To: CCL Subject: CCL: Invitation to cooperate in calculations for new joint article Message-Id: <-50615-141020082446-5732-HYdNtXetJS2ps197Pd3RZA . server.ccl.net> X-Original-From: Arvydas Tamulis Content-Type: multipart/alternative; boundary=089e0115fe3a792cd80505d9ccc5 Date: Mon, 20 Oct 2014 15:24:40 +0300 MIME-Version: 1.0 Sent to CCL by: Arvydas Tamulis [tamulis9]^[gmail.com] --089e0115fe3a792cd80505d9ccc5 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear Colleagues, Would you please to calculate and visualize ten frontier HOMO and LUMO orbitals of large bioorganic system by using DFT method. I will provide you with optimized geometry Cartesian coordinates and include you in the list of authors of my new writing joint article as it was done with other coauthors in the recent publications: 1. Arvydas Tamulis, Mantas Grigalavicius and Jonas Baltrusaitis, (2013) =E2=80=9EPhenomenon of Quantum Entanglement in a System Composed of Two Min= imal Protocells=E2=80=9C, *Origins of Life and Evolution of Biospheres,* 43:49= =E2=80=9366, DOI 10.1007/s11084-012-9323-0, available in electronic version at *http://link.springer.com/article/10.1007%2Fs11084%C2%AD012%C2%AD9323%C2%AD= 0* , 2. Arvydas Tamulis and Mantas Grigalavicius, =E2=80=9CMolecular Spintronics= Control of Photosynthesis in Artificial Cell=E2=80=9D, =E2=80=9C*Journal of Computa= tional and Theoretical Nanoscience*=E2=80=9D, vol. 10, No 4, p.p. 989-995, 2013. 3. Arvydas Tamulis, Mantas Grigalavicius, =E2=80=9CQuantum Entanglement in Photoactive Prebiotic Systems. journal *Systems and Synthetic Biology=E2=80= =9D,* vol. 8, p.p. 117-140., 2014. 4. Arvydas Tamulis, Mantas Grigalavicius, Sarunas Krisciukaitis, =E2=80=9EQ= uantum Entanglement in a System Composed of Two Prebiotic Kernels with Molecular Spintronics Logic Devices for Control of Photosynthesis=E2=80=9C *Journal o= f Computational and Theoretical Nanoscience, *vol. 11, p.p. 1597-1608, 2014. 5. Arvydas Tamulis and Mantas Grigalavicius, =E2=80=9CQuantum Mechanical Or= igin of Fatty Acid Life and Correlations with Anthropic Principle and Old Testament=E2=80=9D, journal *Quantum Matter* of the American Scientific Pub= lishers, vol. 3, p.p.460-468, 2014. 6. Tamulis A, Berteska L, Grigalavicius M, Baltrusaitis J, =E2=80=9CQuantum Dynamics of Self-Assembly of Minimal Photosynthetic Cells=E2=80=9D, journal *Quantum Matter* of the American Scientific Publishers*, *31 pages article accepted on February 2014. 7. Tamulis A, Grigalavicius M, Serbenta J, Plausinaitis K (2014) =E2=80=9EQuantum Entangled Single BioOrganic Supramolecules as Light Absorb= ing and Light Emitting Logical Devices=E2=80=9C, 32 pages research article is accepted in the *Journal of Computational and Theoretical Nanoscience**. *June, 2014. With best regards, Arvydas Tamulis, Independent expert of European Commission http://www.itpa.lt/~tamulis/ --089e0115fe3a792cd80505d9ccc5 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
=09 =09 =09 =09

Dear Colleagues,

Would you please to calculate and visualize ten frontier HOMO and LUMO orbitals of large bioorganic system by using DFT method.

I will provide you with optimized geometry Cartesian coordinates and include you in the list of authors of my new writing joint article as it was done with other coauthors in the recent publications:

1<= span style=3D"background:none repeat scroll 0% 0% rgb(255,255,255)">. Arvydas Tamulis, Mantas Grigalavicius and Jonas Baltrusaitis<= /span>, (2013) =E2=80=9EPhenomenon of Quantum Entanglement in a System Composed of Two Minimal Protocells=E2=80=9C, Origins of Life and Evolution of Biospheres,= = 43:49=E2=80=9366, DOI 10.1007/s11084-012-9323-0, available in electronic version at http://link.springer.com/article/10.1007%2Fs11084%= C2%AD012%C2%AD9323%C2%AD0,

2. Arvy= das Tamulis and Mantas Grigalavicius, =E2=80=9CMolecular Spintronics Control of Photosynthesis in <= /span>Artificial Cell=E2=80=9D, =E2=80=9CJournal of Computational and Theoretical Nanoscience=E2=80=9D, vol. 10, No 4, p.p. 989-995, 2013.

3<= /font>. Arvydas Tamulis, Mantas Grigalavicius, =E2=80=9CQuantum Entanglement in Photoactive Prebiotic Systems. journal <= font face=3D"Times New Roman, serif">Systems and Synthetic Biology=E2=80=9D, vol. 8, p.p. 117-140., 2014.

4<= span lang=3D"lt-LT">. Arvydas Tamulis, Mantas Grigalavicius, Sarunas Krisciukaitis,<= /font> =E2=80=9E<= span style=3D"font-weight:normal">Quantum Entanglement in a System Composed of Two Prebiotic Kernels with Molecular Spintronics Logic Devices for Control of Photosynthesis=E2=80=9C Journal of Computational and Theoretical Nanoscience, vol. 11, p.p. 1597-1608, 2014.<= /span>

5<= span lang=3D"lt-LT">. Arvyd= as Tamulis and Mantas Grigalavicius,= =E2=80=9C<= span style=3D"font-style:normal">Quantum Mechanical Origin of Fatty Acid Life and Correlations with Anthropic Principle and Old Testament=E2=80=9D, journal <= /font>Quantum Matter <= span style=3D"text-decoration:none">of the American Scientific Publishers, vol. 3, p.p.460-468, 2014.<= /span>

6. =
Tamulis A, Berteska L,=
 Grigalavicius M, Baltrusaitis J, =E2=80=9CQuantum Dynamics of Self-Assembl=
y of Minimal Photosynthetic Cells=E2=80=9D, j=
ournal Quantum Matter<=
/span><=
span style=3D"letter-spacing:-0.1pt"> <=
/span>of the American Scientific Publishers, 31 pages article accepted on February 2014.
<=
/span>7. Tamulis A, Grigalavicius M, Serbenta J, Plausinaitis K (2014) =E2=
=80=9EQuantum Entangled Single BioOrganic Supramolecules as Light Absorbing=
 and Light Emitting Logical Devices=E2=80=9C, 32 pages research article is =
accepted in the Journal of Computatio=
nal and Theoretical Nanoscience. =
June, <=
/span>2014.

With best regards,

Arvydas Tamulis,

Independent expert of European Commission

http://www.itpa.lt/~tamulis/

--089e0115fe3a792cd80505d9ccc5-- From owner-chemistry@ccl.net Mon Oct 20 10:02:00 2014 From: "Tobias Schindler tschindl^-^uni-potsdam.de" To: CCL Subject: CCL:G: Problems with multiple constrains in Gaussian Message-Id: <-50616-141020091144-26052-5vLIyqrmaUSHK3+A5OLqWA**server.ccl.net> X-Original-From: "Tobias Schindler" Date: Mon, 20 Oct 2014 09:11:42 -0400 Sent to CCL by: "Tobias Schindler" [tschindl[*]uni-potsdam.de] Hello everybody, i got a problem with a geometry optimisation in Gaussian. I want to optimise a structure while fixing two bond lengths and one dihedral. Unfortunately Gaussian is not able to fix these parameters. If only the bond lengths are fixed everything is fine. I used Gaussian 09 D.01. With older versions everything is fine. Best From owner-chemistry@ccl.net Mon Oct 20 12:22:01 2014 From: "Ambrish K Srivastava ambrishphysics**gmail.com" To: CCL Subject: CCL: Invitation to cooperate in calculations for new joint article Message-Id: <-50617-141020121550-18519-XoD/hx10ws1Pgm8iiiAYnw*o*server.ccl.net> X-Original-From: Ambrish K Srivastava Content-Type: multipart/alternative; boundary=047d7bfea334ba7dba0505dd0634 Date: Mon, 20 Oct 2014 21:45:42 +0530 MIME-Version: 1.0 Sent to CCL by: Ambrish K Srivastava [ambrishphysics _ gmail.com] --047d7bfea334ba7dba0505dd0634 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Dr. Tumulis, I can try if you provide me optimized geometry of your systems. regards, AKS On 20 Oct 2014 21:09, "Arvydas Tamulis tamulis9+/-gmail.com" < owner-chemistry%%ccl.net> wrote: > Dear Colleagues, > > Would you please to calculate and visualize ten frontier HOMO and LUMO > orbitals of large bioorganic system by using DFT method. > > I will provide you with optimized geometry Cartesian coordinates and > include you in the list of authors of my new writing joint article as it > was done with other coauthors in the recent publications: > > 1. Arvydas Tamulis, Mantas Grigalavicius and Jonas Baltrusaitis, (2013) > "Phenomenon of Quantum Entanglement in a System Composed of Two Minimal > Protocells", *Origins of Life and Evolution of Biospheres,* 43:49-66, DOI > 10.1007/s11084-012-9323-0, available in electronic version at > *http://link.springer.com/article/10.1007%2Fs11084%C2%AD012%C2%AD9323%C2%= AD0* > , > > 2. Arvydas Tamulis and Mantas Grigalavicius, "Molecular Spintronics > Control of Photosynthesis in Artificial Cell", "*Journal of Computational > and Theoretical Nanoscience*", vol. 10, No 4, p.p. 989-995, 2013. > > 3. Arvydas Tamulis, Mantas Grigalavicius, "Quantum Entanglement in > Photoactive Prebiotic Systems. journal *Systems and Synthetic Biology",* > vol. 8, p.p. 117-140., 2014. > > 4. Arvydas Tamulis, Mantas Grigalavicius, Sarunas Krisciukaitis, "Quantum > Entanglement in a System Composed of Two Prebiotic Kernels with Molecular > Spintronics Logic Devices for Control of Photosynthesis" *Journal of > Computational and Theoretical Nanoscience, *vol. 11, p.p. 1597-1608, 2014= . > > 5. Arvydas Tamulis and Mantas Grigalavicius, "Quantum Mechanical Origin > of Fatty Acid Life and Correlations with Anthropic Principle and Old > Testament", journal *Quantum Matter* of the American Scientific > Publishers, vol. 3, p.p.460-468, 2014. > > 6. Tamulis A, Berteska L, Grigalavicius M, Baltrusaitis J, "Quantum Dynam= ics of Self-Assembly of Minimal Photosynthetic Cells", journal *Quantum Mat= ter* of the American Scientific Publishers*, *31 pages article accepted on = February 2014. > 7. Tamulis A, Grigalavicius M, Serbenta J, Plausinaitis K (2014) "Quantum= Entangled Single BioOrganic Supramolecules as Light Absorbing and Light Em= itting Logical Devices", 32 pages research article is accepted in the *Jour= nal of Computational and Theoretical Nanoscience**. *June, 2014. > > With best regards, > > Arvydas Tamulis, > > Independent expert of European Commission > > http://www.itpa.lt/~tamulis/ > --047d7bfea334ba7dba0505dd0634 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable

Dear Dr. Tumulis,
I can try if you provide me optimized geometry of your systems.
regards,
AKS

On 20 Oct 2014 21:09, "Arvydas Tamulis tamu= lis9+/-gmail.com" <owner-chemistry%%ccl.net> wrote:
=09 =09 =09 =09

Dear Colleagues,

Would you please to calculate and visualize ten frontier HOMO and LUMO orbitals of large bioorganic system by using DFT method.

I will provide you with optimized geometry Cartesian coordinates and include you in the list of authors of my new writing joint article as it was done with other coauthors in the recent publications:

1<= span style=3D"background:none repeat scroll 0% 0% rgb(255,255,255)">. Arvydas Tamulis, Mantas Grigalavicius and Jonas Baltrusaitis<= /span>, (2013) „Phenomenon of Quantum Entanglement in a System Composed of Two Minimal Protocells“, Origins of Life and Evolution of Biospheres,= = 43:49–66, DOI 10.1007/s11084-012-9323-0, available in electronic version at http://link.springer.com/article= /10.1007%2Fs11084%C2%AD012%C2%AD9323%C2%AD0= = = ,

2. Arvy= das Tamulis and Mantas Grigalavicius, “Molecular Spintronics Control of Photosynthesis in <= /span>Artificial Cell”, “Journal of Computational and Theoretical Nanoscience”, vol. 10, No 4, p.p. 989-995, 2013.

3<= /font>. Arvydas Tamulis, Mantas Grigalavicius, “Quantum Entanglement in Photoactive Prebiotic Systems. journal <= font face=3D"Times New Roman, serif">Systems and Synthetic Biology”,= vol. 8, p.p. 117-140., 2014.

4<= span lang=3D"lt-LT">. Arvydas Tamulis, Mantas Grigalavicius, Sarunas Krisciukaitis,<= /font> „Quantum Entanglement in a System Composed of Two Prebiotic Kernels with Molecular Spintronics Logic Devices for Control of Photosynthesis“ Journal of Computational and Theoretical Nanoscience, vol. 11, p.p. 1597-1608, 2014.<= /span>

5<= span lang=3D"lt-LT">. Arvyd= as Tamulis and Mantas Grigalavicius,= “Quantum Mechanical Origin of Fatty Acid Life and Correlations with Anthropic Principle and Old Testament”, journal Quantum Matter <= span style=3D"text-decoration:none">of the American Scientific Publishers, vol. 3, p.p.460-468, 2014.<= /span>

<=
span style=3D"background:none repeat scroll 0% 0% rgb(255,255,255)">6. Tamulis A, Berteska L, Grigalavic=
ius M, Baltrusaitis J, “Quantum Dynamics of Self-Assembly of Minimal =
Photosynthetic Cells”, journal <=
/span>Q=
uantum Matter =
of the American Scientific Publishers, 31=
 pages article accepted on February 2014.
7=
=
. Tamu=
lis A, Grigalavicius M, Serbenta J, Plausinaitis K (2014) „Quantum En=
tangled Single BioOrganic Supramolecules as Light Absorbing and Light Emitt=
ing Logical Devices“, 32 pages research article is accepted in the Journal of Computational and Theoretica=
l Nanoscience. =
June,=
 2014.

With best regards,

Arvydas Tamulis,

Independent expert of European Commission

http://www.itpa.lt/~tamulis/

--047d7bfea334ba7dba0505dd0634-- From owner-chemistry@ccl.net Mon Oct 20 13:03:00 2014 From: "Philipp Marquetand philipp.marquetand : univie.ac.at" To: CCL Subject: CCL: SHARC v1.0 released Message-Id: <-50618-141020130004-1432-Y+BcEPFgVlzS+g+aYwPsLQ*o*server.ccl.net> X-Original-From: "Philipp Marquetand" Date: Mon, 20 Oct 2014 13:00:02 -0400 Sent to CCL by: "Philipp Marquetand" [philipp.marquetand[A]univie.ac.at] Dear colleagues, we are happy to announce the release of our ab initio molecular dynamics code SHARC (Surface Hopping including ARbitrary Couplings) version 1.0. It is developed in the Gonzlez group at the University of Vienna and its purpose is the investigation of excited-state dynamics. SHARC - can treat non-adiabatic couplings at conical intersections, intersystem crossing induced by spin-orbit coupling, and laser couplings on an equal footing. - has interfaces to MOLPRO, MOLCAS, COLUMBUS (needs MOLCAS in this case), and analytical potentials. - includes auxilliary Python scripts for all steps of the setup procedure and for various analysis tasks. - has a comprehensive tutorial. We invite you to try out the software and are looking forward to feedback. The code is free of charge for academic use. Download and further information can be found on: http://sharc-md.org Best regards, Philipp Marquetand for the SHARC development team -- Dr. Philipp Marquetand University of Vienna Faculty of Chemistry Institute of Theoretical Chemistry Waehringer Str. 17 1090 Wien Austria T: +43 1 4277 52764 From owner-chemistry@ccl.net Mon Oct 20 13:37:00 2014 From: "John McKelvey jmmckel=gmail.com" To: CCL Subject: CCL: Invitation to cooperate in calculations for new joint article Message-Id: <-50619-141020114856-13986-9iQ6bxCvAiUmby904AEr1w/a\server.ccl.net> X-Original-From: John McKelvey Content-Type: multipart/alternative; boundary=001a1133c8a0564ab70505dca5fc Date: Mon, 20 Oct 2014 11:48:28 -0400 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel a gmail.com] --001a1133c8a0564ab70505dca5fc Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Arvydas, With respect to encouraging collaborators, where possible it would be helpful to provide links to complete versions of your publications so that no one might have to pay for access to complete articles. Best regards, John On Mon, Oct 20, 2014 at 8:24 AM, Arvydas Tamulis tamulis9+/-gmail.com < owner-chemistry[-]ccl.net> wrote: > Dear Colleagues, > > Would you please to calculate and visualize ten frontier HOMO and LUMO > orbitals of large bioorganic system by using DFT method. > > I will provide you with optimized geometry Cartesian coordinates and > include you in the list of authors of my new writing joint article as it > was done with other coauthors in the recent publications: > > 1. Arvydas Tamulis, Mantas Grigalavicius and Jonas Baltrusaitis, (2013) > =E2=80=9EPhenomenon of Quantum Entanglement in a System Composed of Two M= inimal > Protocells=E2=80=9C, *Origins of Life and Evolution of Biospheres,* 43:49= =E2=80=9366, DOI > 10.1007/s11084-012-9323-0, available in electronic version at > *http://link.springer.com/article/10.1007%2Fs11084%C2%AD012%C2%AD9323%C2%= AD0* > , > > 2. Arvydas Tamulis and Mantas Grigalavicius, =E2=80=9CMolecular Spintroni= cs > Control of Photosynthesis in Artificial Cell=E2=80=9D, =E2=80=9C*Journal = of Computational > and Theoretical Nanoscience*=E2=80=9D, vol. 10, No 4, p.p. 989-995, 2013. > > 3. Arvydas Tamulis, Mantas Grigalavicius, =E2=80=9CQuantum Entanglement i= n > Photoactive Prebiotic Systems. journal *Systems and Synthetic Biology=E2= =80=9D,* > vol. 8, p.p. 117-140., 2014. > > 4. Arvydas Tamulis, Mantas Grigalavicius, Sarunas Krisciukaitis, =E2=80= =9EQuantum > Entanglement in a System Composed of Two Prebiotic Kernels with Molecular > Spintronics Logic Devices for Control of Photosynthesis=E2=80=9C *Journal= of > Computational and Theoretical Nanoscience, *vol. 11, p.p. 1597-1608, 2014= . > > 5. Arvydas Tamulis and Mantas Grigalavicius, =E2=80=9CQuantum Mechanical = Origin > of Fatty Acid Life and Correlations with Anthropic Principle and Old > Testament=E2=80=9D, journal *Quantum Matter* of the American Scientific > Publishers, vol. 3, p.p.460-468, 2014. > > 6. Tamulis A, Berteska L, Grigalavicius M, Baltrusaitis J, =E2=80=9CQuant= um Dynamics of Self-Assembly of Minimal Photosynthetic Cells=E2=80=9D, jour= nal *Quantum Matter* of the American Scientific Publishers*, *31 pages arti= cle accepted on February 2014. > 7. Tamulis A, Grigalavicius M, Serbenta J, Plausinaitis K (2014) =E2=80= =9EQuantum Entangled Single BioOrganic Supramolecules as Light Absorbing an= d Light Emitting Logical Devices=E2=80=9C, 32 pages research article is acc= epted in the *Journal of Computational and Theoretical Nanoscience**. *June= , 2014. > > With best regards, > > Arvydas Tamulis, > > Independent expert of European Commission > > http://www.itpa.lt/~tamulis/ > --=20 John McKelvey 10819 Middleford Pl Ft Wayne, IN 46818 260-489-2160 jmmckel[-]gmail.com --001a1133c8a0564ab70505dca5fc Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Arvydas,

With respect to encouragin= g collaborators, where possible it would be helpful to provide links to com= plete versions of your publications so that no one might have to pay for ac= cess to complete articles.

Best regards,
<= br>
John

On Mon, Oct 20, 2014 at 8:24 AM, Arvydas Tamulis tamulis9+/-gmail.com <owner-chemistry[-]ccl.net>= wrote:
=09 =09 =09 =09

Dear Colleagues,

Would you please to calculate and visualize ten frontier HOMO and LUMO orbitals of large bioorganic system by using DFT method.

I will provide you with optimized geometry Cartesian coordinates and include you in the list of authors of my new writing joint article as it was done with other coauthors in the recent publications:

1<= span style=3D"background:none repeat scroll 0% 0% rgb(255,255,255)">. Arvydas Tamulis, Mantas Grigalavicius and Jonas Baltrusaitis<= /span>, (2013) =E2=80=9EPhenomenon of Quantum Entanglement in a System Composed of Two Minimal Protocells=E2=80=9C, Origins of Life and Evolution of Biospheres,= = 43:49=E2=80=9366, DOI 10.1007/s11084-012-9323-0, available in electronic version at http://link.springer.com/article= /10.1007%2Fs11084%C2%AD012%C2%AD9323%C2%AD0= = = ,

2. Arvy= das Tamulis and Mantas Grigalavicius, =E2=80=9CMolecular Spintronics Control of Photosynthesis in <= /span>Artificial Cell=E2=80=9D, =E2=80=9CJournal of Computational and Theoretical Nanoscience=E2=80=9D, vol. 10, No 4, p.p. 989-995, 2013.

3<= /font>. Arvydas Tamulis, Mantas Grigalavicius, =E2=80=9CQuantum Entanglement in Photoactive Prebiotic Systems. journal <= font face=3D"Times New Roman, serif">Systems and Synthetic Biology=E2=80=9D, vol. 8, p.p. 117-140., 2014.

4<= span lang=3D"lt-LT">. Arvydas Tamulis, Mantas Grigalavicius, Sarunas Krisciukaitis,<= /font> =E2=80=9E<= span style=3D"font-weight:normal">Quantum Entanglement in a System Composed of Two Prebiotic Kernels with Molecular Spintronics Logic Devices for Control of Photosynthesis=E2=80=9C Journal of Computational and Theoretical Nanoscience, vol. 11, p.p. 1597-1608, 2014.<= /span>

5<= span lang=3D"lt-LT">. Arvyd= as Tamulis and Mantas Grigalavicius,= =E2=80=9C<= span style=3D"font-style:normal">Quantum Mechanical Origin of Fatty Acid Life and Correlations with Anthropic Principle and Old Testament=E2=80=9D, journal <= /font>Quantum Matter <= span style=3D"text-decoration:none">of the American Scientific Publishers, vol. 3, p.p.460-468, 2014.<= /span>

<=
span style=3D"background:none repeat scroll 0% 0% rgb(255,255,255)">6. Tamulis A, Berteska L, Grigalavic=
ius M, Baltrusaitis J, =E2=80=9CQuantum Dynamics of Self-Assembly of Minima=
l Photosynthetic Cells=E2=80=9D, =
journal Quantum Matter=
 =
of the American Scientific Publishers=
, <=
font color=3D"#000000">31 pages article accepted on February 2014.
=
7. Tam=
ulis A, Grigalavicius M, Serbenta J, Plausinaitis K (2014) =E2=80=9EQuantum=
 Entangled Single BioOrganic Supramolecules as Light Absorbing and Light Em=
itting Logical Devices=E2=80=9C, 32 pages research article is accepted in t=
he Journal of Computational and The=
oretical Nanoscience. =
June,<=
/span>=
 2014.

With best regards,

Arvydas Tamulis,

Independent expert of European Commission

http://www.itpa.lt/~tamulis/




--
John McKelvey
10819 = Middleford Pl
Ft Wayne, IN 46818
260-489-2160
jmmckel[-]gmail.com
--001a1133c8a0564ab70505dca5fc--