From owner-chemistry@ccl.net Sat Jul 30 02:29:01 2011 From: "Bahareh honarparvar bahareh_honarparvar*_*yahoo.com" To: CCL Subject: CCL:G: Spin-Orbit Coupling Message-Id: <-45177-110730022001-25403-njxQlyXgkExmTJLOxkWSyw!^!server.ccl.net> X-Original-From: Bahareh honarparvar Content-Type: multipart/alternative; boundary="0-787335175-1312006792=:67568" Date: Fri, 29 Jul 2011 23:19:52 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Bahareh honarparvar [bahareh_honarparvar*yahoo.com] --0-787335175-1312006792=:67568 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Dear=C2=A0Soren,=0AYou can=C2=A0determine the spin-orbit coupling (J) with= =C2=A0Gaussian program using NMR keyword.=0A=C2=A0Hope this help=0ABahareh= =0A=0A________________________________=0AFrom: Eustis Soren soren.eustis^_^= env.ethz.ch =0ATo: "Honarparvar, Honarparvar -id#4= wv-" =0ASent: Friday, July 29, 2011 4:49 PM= =0ASubject: CCL: Spin-Orbit Coupling=0A=0A=0ASent to CCL by: "Eustis=C2=A0 = Soren" [soren.eustis{=3D}env.ethz.ch]=0AGreetings.=0A=0A=C2=A0 =C2=A0 I am = interested in determining the differences in spin-orbit coupling, and more = specifically the rate of intersystem crossing (S1-T1) for two seperate hete= rocycles containing different isotopes of nitrogen.=C2=A0 It seems that the= re are a few codes which can model this, but I am not entirely comfortable = with the implementation.=0A=0A=C2=A0 Does anyone have experience with this= area of research?=C2=A0 I would appreciate any suggestions or references.= =0A=0A=C2=A0 Regards,=0A=0ASoren=0A=0A=0ASoren N. Eustis, Ph.D.=0AETH =E2= =80=93 Z=C3=BCrich=0AEnvironmental Chemistry Group=0AInstitute for Biogeoch= emistry and Pollutant Dynamics=0AUniversit=C3=A4tstrasse 16=0ACHN F33=0A809= 2 Z=C3=BCrich=0ASWITZERLAND=0A=0A+41 44 632 93 48 (office)=0A+41 44 632 14 = 38 (fax)=0A=0Asoren(0)env.ethz.ch=0A=0A=0A=0A-=3D This is automatically add= ed to each message by the mailing script =3D-=0ATo recover the email addres= s of the author of the message, please change=0Athe strange characters on t= he top line to the |,| sign. You can also=0Alook up the X-Original-From: line= in the mail header.=0A=0A= =0A=C2=A0 =C2=A0 =C2=A0=0A= =0A=0A=C2=A0 =C2= =A0 =C2=A0=0A=0ASubscribe/U= nsubscribe: =0A=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/chemistry/sub_unsub.= shtml=0A=0A=0A=0AJob:= http://www.ccl.net/jobs =0AConferences: http://server.ccl.net/chemistry/an= nouncements/conferences/=0A=0ASearch Messages: http://www.ccl.net/chemistry= /searchccl/index.shtml=0A=0AIf your mail bounces from CCL with 5.7.1 error,= check:=0A=C2=A0 =C2=A0 =C2=A0=0A=0ARTFI: h= ttp://www.ccl.net/chemistry/aboutccl/instructions/ --0-787335175-1312006792=:67568 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable

Dear Soren,

You can dete= rmine the spin-orbit coupling (J) with Gaussian program using NMR keyw= ord.

Hope this help

Bahareh

From: Eustis Soren soren.eustis^_^env.ethz.ch <owner-chemistry|,|ccl.net= >
To: "Honarparvar, = Honarparvar " <bahareh_honarparvar|,|yahoo.com>
Sent: Friday, July 29, 2011 4:49 PMSubject: CCL: Spin-Orbit = Coupling

Sent to CCL by: "Eustis Soren" [soren.eust= is{=3D}env.ethz.ch]
Greetings.

I am interested in d= etermining the differences in spin-orbit coupling, and more specifically th= e rate of intersystem crossing (S1-T1) for two seperate heterocycles contai= ning different isotopes of nitrogen. It seems that there are a few co= des which can model this, but I am not entirely comfortable with the implementation.=

Does anyone have experience with this area of research?&nbs= p; I would appreciate any suggestions or references.

Regards= ,

Soren

Soren N. Eustis, Ph.D.
ETH =E2=80=93 Z=C3=BCri= ch
Environmental Chemistry Group
Institute for Biogeochemistry and Po= llutant Dynamics
Universit=C3=A4tstrasse 16
CHN F33
8092 Z=C3=BCri= ch
SWITZERLAND

+41 44 632 93 48 (office)
+41 44 632 14 38 (fax= )

soren(0)env.ethz.ch

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--0-787335175-1312006792=:67568-- From owner-chemistry@ccl.net Sat Jul 30 10:02:00 2011 From: "Serdar Badoglu sbadoglu(!)gazi.edu.tr" To: CCL Subject: CCL:G: using multiprocessors in G09 Message-Id: <-45178-110730095700-29645-ueoqQ+HZW5+FrynKUsWCtw(!)server.ccl.net> X-Original-From: "Serdar Badoglu" Date: Sat, 30 Jul 2011 09:56:56 -0400 Sent to CCL by: "Serdar Badoglu" [sbadoglu+*+gazi.edu.tr] Hi CCL'ers, Up to now, we have run G98W and G03W, but both were single seat versions. Now we have multiprocessor version of G09W B.01. Our machine has two quad-core CPUs. We're new to multiprocessor version, and we have a problem. When we entered %nprocshared=4, it is OK. But the program gives error when we entered something bigger than 4. We want to use all eight cores for our calculations. Supposed we need to use Linda in this case. Then we simply add %lindaworkers=:2 but error again. The last lines of the log file: ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 29-Jul-2011 ****************************************** %lindaworkers=:2 SetLPE: input flags="" SetLPE: new flags="-mp 2 -nodelist "spektra" -opt "Tsnet.spektra.speedfactor: 2"" Will use up to 2 processors via Linda. %chk=D:\G09W\CALC\4x3AEA-3D3.chk %mem=1GB %nprocshared=8 Will use up to 8 processors via shared memory. So, how do we use all eight cores for asingle job. Regards.