From owner-chemistry@ccl.net Fri Jul 13 17:26:00 2012
From: "Olexandr Isayev olexandr]-[olexandrisayev.com" <owner-chemistry-x-server.ccl.net>
To: CCL
Subject: CCL: 21th Conference on Current Trends in Computational Chemistry (November 9-10, 2012)
Message-Id: <-47208-120713112807-31012-JIdpgD4bppdQ1eQhLJj+kA-x-server.ccl.net>
X-Original-From: Olexandr Isayev <olexandr===olexandrisayev.com>
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Date: Fri, 13 Jul 2012 10:27:29 -0500
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Sent to CCL by: Olexandr Isayev [olexandr]![olexandrisayev.com]
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http://cctcc.icnanotox.org

*21th Conference on Current Trends in Computational Chemistry (*November
9-10, 2012*)

*We would like to invite you and encourage your students, postdoctoral
fellows and colleagues to participate in the 21th Conference on Current
Trends in Computational Chemistry (21th CCTCC) to be held in Jackson, Miss
(USA), on November 9-10, 2012.

This CCTCC meeting will gather plenary lectures by fifteen distinguished
invited speakers. It will also provide the opportunity to all members of
our community, researchers and students, to present and discuss their work
through several poster sessions. Contributions in all areas of methods
development, applications in theoretical chemistry, computational physics
and biology are welcome.

Students will have excellent opportunity to participate in poster
competition with monetary prizes to the three best posters.

*Important Date:*
Early (discounted) registration and abstract submission is open until *Augu=
st
31, 2012*.

*Venue:*
As usual the conference will be held at the Hilton Jackson Hotel, Jackson,
Miss. (USA).

*Confirmed list of invited speakers:*
Alexey Arbuznikov,* Technische Universit=E4t Berlin, Germany *
Rodney Bartlett, *QTP, University of Florida*
Mark Cronin, *Liverpool John Moores University, UK*
Miguel Fuentes-Cabrera, *Oak Ridge National Laboratory*
Bartosz A. Grzybowski, *Northwestern University*
Jiande Gu, *Shanghai Institute of Materia Medica, China*
Steven Gwaltney, *Mississippi State University*
Svetlana Kilina, *North Dakota State University*
Felice Lightstone, *Lawrence Livermore National Laboratory*
Jumras Limtrakul, *Kasetsart University, Thailand*
P.C. Mishra, *Banaras Hindu University *
Minh Nguyen, *Katholieke Universiteit Leuven, Belgium*
Peter Pulay, *The University of Arkansas*
Damien Riedel, *Universit=E9 Paris Sud, France*

All details about registration, abstracts and housing may be found at
http://cctcc.icnanotox.org

Questions? Email us at cctcc\a/icnanotox.org

Please also feel free to forward this invitation to any potentially
interested colleagues.

We look forward to seeing you in Jackson this Fall!

On behalf of the Organizing Committee,
Olexandr Isayev

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<div><a href=3D"http://cctcc.icnanotox.org" target=3D"_blank">http://cctcc.=
icnanotox.org</a></div>
<div>=C2=A0</div>
<div><b><span>21th</span> <span>Conference</span> <span>on</span> <span>Cur=
rent</span> <span>Trends</span> <span>in</span> <span>Computational</span> =
<span>Chemistry</span> (</b>November 9-10, 2012<b>)<br>
<br></b>We would like to invite you and encourage your students, postdoctor=
al=20
fellows and colleagues to participate in the 21th Conference on Current=20
Trends in Computational Chemistry (21th CCTCC) to be held in Jackson,=20
Miss (USA), on November 9-10, 2012.<br><br>
This CCTCC meeting will gather plenary lectures by fifteen distinguished in=
vited=20
speakers. It will also provide the=20
opportunity to all members of our community, researchers and students,=20
to present and discuss their work through several poster sessions.=20
Contributions in all areas of methods development, applications in=20
theoretical chemistry, computational physics and biology are welcome.<br><b=
r>Students will have excellent opportunity to participate in poster competi=
tion with monetary prizes to the three best posters.<br></div>
<div>=C2=A0</div><div><b>Important Date:</b></div>
<div>Early (discounted) registration and abstract submission is open until =
<i><span><span style=3D"margin-right:2px"></span><span>August 31, 2012</spa=
n></span></i>.</div>

<div>=C2=A0</div>
<div><b>Venue:</b></div>
<div>As usual the <span>conference</span> will be held at the Hilton Jackso=
n Hotel, Jackson, Miss. (USA).</div>
<div>=C2=A0</div>
<div><b>Confirmed list of invited speakers:</b></div>Alexey Arbuznikov,<i> =
Technische Universit=C3=A4t Berlin, Germany=E2=80=A8</i><br>Rodney Bartlett=
, <i>QTP, University of Florida</i><br>Mark Cronin, <i>Liverpool John Moore=
s University, UK</i><br>


Miguel Fuentes-Cabrera, <i>Oak Ridge National Laboratory</i><br>Bartosz A. =
Grzybowski, <i>Northwestern University</i><br>Jiande Gu, <i>Shanghai Instit=
ute of Materia Medica, China</i><br>=E2=80=A8Steven Gwaltney, <i>Mississipp=
i State University</i><br>


Svetlana Kilina, <i>North Dakota State University</i><br>Felice Lightstone,=
 <i>Lawrence Livermore National Laboratory</i><br>Jumras Limtrakul, <i>Kase=
tsart University, Thailand</i><br>P.C. Mishra, <i>Banaras Hindu University=
=E2=80=A8</i><br>


Minh Nguyen, <i>Katholieke Universiteit Leuven, Belgium</i><br>Peter Pulay,=
 <i>The University of Arkansas</i>=E2=80=A8<br>Damien Riedel, <i>Universit=
=C3=A9 Paris Sud, France</i><div>=C2=A0</div>
<div>All details about registration, abstracts and housing may be found at =
<a href=3D"http://cctcc.icnanotox.org" target=3D"_blank">http://cctcc.icnan=
otox.org</a></div>
<div>=C2=A0</div>
<div>Questions? Email us at <a href=3D"mailto:cctcc\a/icnanotox.org" target=
=3D"_blank">cctcc\a/icnanotox.org</a></div>
<div>=C2=A0</div>
<div>Please also feel free to forward this invitation to any potentially in=
terested colleagues.</div>
<div>=C2=A0</div>
<div>We look forward to seeing you <span>in</span> Jackson this Fall!</div>
<div>=C2=A0</div>
<div><span>On</span> behalf of the Organizing Committee,</div>
<div>Olexandr Isayev</div>

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From owner-chemistry@ccl.net Fri Jul 13 21:10:00 2012
From: "Daniel daniel danielkimia2004!=!yahoo.com" <owner-chemistry{}server.ccl.net>
To: CCL
Subject: CCL: Question about CASPT2 and NEVPT2
Message-Id: <-47209-120713210059-25346-FWLMdzf50W7buyiUUMCtIg{}server.ccl.net>
X-Original-From: Daniel daniel <danielkimia2004 a yahoo.com>
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Date: Fri, 13 Jul 2012 18:00:35 -0700 (PDT)
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Sent to CCL by: Daniel daniel [danielkimia2004**yahoo.com]
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Dear All,=0A=0AMaybe somebody can help me to answer my questions:=0A1. Does=
 anybody know about orthogonality in CASPT2 and NEVPT2 method? Is it about =
first-order interacting space?=0A2. Why not in CASPT2, does not take CAS-CI=
 as a reference wave function? but use CASSCF as a reference wavefunction.=
=0A=0AThank you very much before for your advice!=0A=0ARegards,=0A=A0=0ADan=
iel=0AEuropean Master on Theoretical Chemistry and Computational Modelling =
(TCCM)=A0=0AEMTCCM 2010
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<html><body><div style=3D"color:#000; background-color:#fff; font-family:ti=
mes new roman, new york, times, serif;font-size:12pt"><div><span>Dear All,<=
/span></div><div><span><br></span></div><div><span>Maybe somebody can help =
me to answer my questions:</span></div><div><span>1. Does anybody know abou=
t orthogonality in CASPT2 and NEVPT2 method? Is it about first-order intera=
cting space?</span></div><div>2. Why not in CASPT2, does not take CAS-CI as=
 a reference wave function? but use CASSCF as a reference wavefunction.</di=
v><div><br></div><div>Thank you very much before for your advice!</div><div=
><br></div><div>Regards,</div><div>&nbsp;</div><div>Daniel<br>European Mast=
er on Theoretical Chemistry and Computational Modelling (TCCM)&nbsp;<br>EMT=
CCM 2010</div></div></body></html>
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