From owner-chemistry@ccl.net Wed Oct 15 04:52:01 2014 From: "ABLUX ABLUX ablux13---gmail.com" To: CCL Subject: CCL: Critical energy Message-Id: <-50583-141015045032-30306-ImJI+MLUsLk8Ad/+oL+cbA[*]server.ccl.net> X-Original-From: "ABLUX ABLUX" Date: Wed, 15 Oct 2014 04:50:30 -0400 Sent to CCL by: "ABLUX ABLUX" [ablux13---gmail.com] Hello guys, I'm using RRKM theory to do some kinetci calculations. My question is can someone tell me how to calculate critical energy and ratios using this theory? A concrete example would be best appropriate. Regards Ablux From owner-chemistry@ccl.net Wed Oct 15 09:00:00 2014 From: "bonoit bonoit ablux13],[gmail.com" To: CCL Subject: CCL: Bond cleavage Message-Id: <-50584-141015085904-22180-PAKw9eaefBd7wtZSJtr8HA_-_server.ccl.net> X-Original-From: "bonoit bonoit" Date: Wed, 15 Oct 2014 08:59:03 -0400 Sent to CCL by: "bonoit bonoit" [ablux13-$-gmail.com] Hello everyone, I'm inquiring about how to calculate critical energy for a bond cleavege using RRKM theory. regards, Benoit From owner-chemistry@ccl.net Wed Oct 15 10:36:00 2014 From: "Arvydas Tamulis tamulis9-.-gmail.com" To: CCL Subject: CCL:G: UV-Vis Spectra Calculation Message-Id: <-50585-141015103235-24218-LX5aV4xwimDbvA+RIKWjJQ a server.ccl.net> X-Original-From: Arvydas Tamulis Content-Type: multipart/alternative; boundary=001a11c2d7b86e6a4a0505770035 Date: Wed, 15 Oct 2014 17:32:29 +0300 MIME-Version: 1.0 Sent to CCL by: Arvydas Tamulis [tamulis9**gmail.com] --001a11c2d7b86e6a4a0505770035 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear James Mao, Now we successfully calculating bioorganic systems consisting of 696 atoms by TD DFT using Gaussian package, see the keywords below: # td=3D(singlets,nstates=3D15,root=3D1) pbe1pbe/TZV scf=3Ddirect maxdisk=3D= 130GB scf=3D(direct,restart) Please read our review papers fore close and open electronic shells systems= : 1. 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. 2. 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. With best regards, Arvydas Tamulis http://www.itpa.lt/~tamulis/ On Wed, Oct 15, 2014 at 4:46 AM, James Mao xjamesmao#%#gmail.com < owner-chemistry-x-ccl.net> wrote: > > Sent to CCL by: "James Mao" [xjamesmao(a)gmail.com] > Dear colleagues, > > Can someone briefly tell me a little about UV-Vis spectra calculations > such as > CIS and TDDFT? Namely, how good can the calculations compare to > experimental > specta? How many atoms can these methods handle today? > > Or just let me know any good review paper about the topic. > > Thank you very much! > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --001a11c2d7b86e6a4a0505770035 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear James Mao,

Now we success= fully calculating bioorganic systems consisting of 696 atoms by TD DFT usin= g Gaussian package, see the keywords below:
=09 =09 =09 =09

# td=3D(singlets,nstates=3D15,root=3D1) pbe1pbe/TZV scf=3Ddirect maxdisk=3D13= 0GB scf=3D(direct,restart)


Please read our review papers fore close and open electro= nic shells systems:
=09 =09 =09 =09

1. 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.

2<= 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>

=
With best regards,<= br>

Arvydas Tamulis
http://www.i= tpa.lt/~tamulis/

On Wed, Oct 15, 2014 at 4:46 AM, James = Mao xjamesmao#%#gmail.com <owner-ch= emistry-x-ccl.net> wrote:

Sent to CCL by: "James=C2=A0 Mao" [xjamesmao(a)gmail.com]
Dear colleagues,

Can someone briefly tell me a little about UV-Vis spectra calculations such= as
CIS and TDDFT? Namely, how good can the calculations compare to experimenta= l
specta? How many atoms can these methods handle today?

Or just let me know any good review paper about the topic.

Thank you very much!



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--001a11c2d7b86e6a4a0505770035-- From owner-chemistry@ccl.net Wed Oct 15 12:37:00 2014 From: "Ahmad Ziaee ahmad.ziaee++ul.ie" To: CCL Subject: CCL: ONIOM, CHELPG Message-Id: <-50586-141015123607-28203-PhtplYAgqcYB2ACRGxhR+w^server.ccl.net> X-Original-From: "Ahmad Ziaee" Date: Wed, 15 Oct 2014 12:36:06 -0400 Sent to CCL by: "Ahmad Ziaee" [ahmad.ziaee^^ul.ie] Hi all, I want to perform below ONIOM calculations: # oniom(rb3lyp/6-311++g(2d,2p):rb3lyp/6-311g) geom=connectivity empiricaldispersion=gd3 while at the end I get the error: no radii found for atom 12 with atomic weight 30 which is Zn and I used the POP=(readradii,chelpg) and I entered the Zn radii at the end of input like this: 0 1 Zn 1.39 but the error is still there. Would be appreciated if you have any advice for it. From owner-chemistry@ccl.net Wed Oct 15 15:54:01 2014 From: "Nathan Gallup gallup[a]chem.ucla.edu" To: CCL Subject: CCL:G: Gaussian 09 error "bad data into FinFrag" Message-Id: <-50587-141015151350-21905-hn6Mm5GcMEgzcs3TqPSQBQ(~)server.ccl.net> X-Original-From: "Nathan Gallup" Date: Wed, 15 Oct 2014 15:13:49 -0400 Sent to CCL by: "Nathan Gallup" [gallup^^^chem.ucla.edu] Hello all! I've been trying to guess an antiferromagnetic wavefunction for a complex with Gaussian 09 using a script generated through gaussview by trying to take advantage of the ability to define groups of atoms as a fragment with defined charge and spin. However, I get the error "bad data into FinFrag" and can't continue with the calculation. Does anybody know what the origin of this error is and have advice on how to ameliorate the issue?