From owner-chemistry@ccl.net Sat Apr 13 12:21:00 2013
From: "Prof Ponnadurai Ramasami ramchemi_+_intnet.mu" <owner-chemistry**server.ccl.net>
To: CCL
Subject: CCL: Virtual Conference on Computational Chemistry-(1st-31st August 2013)-Call for abstracts
Message-Id: <-48551-130413081513-16215-70BBs2rRWWfr8XfrM1JYMw**server.ccl.net>
X-Original-From: "Prof Ponnadurai Ramasami" <ramchemi]=[intnet.mu>
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Date: Sat, 13 Apr 2013 16:14:54 +0400
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Sent to CCL by: "Prof Ponnadurai Ramasami" [ramchemi###intnet.mu]
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Dear Sir/Madam,
Greetings from Mauritius.
A Virtual Conference on Computational Chemistry will be organised by the
<http://www.uom.ac.mu/sites/ccuom/index.html> Computational Chemistry Group
of the University of Mauritius.
The theme of the conference is "Computational Chemistry in the Digital Age".
The Virtual Conference will be held from 1st to 31st August 2013.
You are invited to submit an abstract to be considered for the Virtual
Conference. The deadline for submission is 1st June 2013.
All topics related to Computational Chemistry may be considered.
Please visit the website of the Conference and let me know if you need more
details.
<http://sites.uom.ac.mu/vccc/> http://sites.uom.ac.mu/vccc/
Invited full papers will be peer reviewed and the accepted papers will be
published in a special issue of the Journal of Computational Science.
http://www.journals.elsevier.com/journal-of-computational-science/
Other full papers will be peer reviewed and the accepted papers will be
collected in the conference proceedings.
Looking forward for your participation.
Prof Ponnadurai Ramasami
Chairman of the Organising Committee
How the conference will take place?
. There will be a call for abstracts.
. Scientific committee will evaluate suitability of each submitted
abstract.
. For each accepted abstract, author/s will be invited to submit the
e-presentation in MS Word, MS Powerpoint, PDF or any other relevant format.
Some examples are:
(1)
<http://sites.uom.ac.mu/vccc/images/stories/Presentation_in_pdf_format.pdf>
PDF format (10 pages)
(2)
<http://sites.uom.ac.mu/vccc/images/stories/Powerpoint_presentation.ppt>
Powerpoint format (10 slides)
(3) <http://www.youtube.com/watch?v=GAzaevIMau8> Video (10 minutes)
. E-presentations will be displayed on the website (secured).
. Registered participants will be able to download all e-presentations.
. Participants can ask questions by sending email/s to the corresponding
author for each e-presentation.
. When a participant sends an email, the same email is received by all the
registered participants. However, it is the responsibility of the
corresponding author to reply to the email being asked within 24 hours. When
the corresponding author responds by replying the email, the same is
received by all the participants.
. Full paper (optional) will be reviewed and accepted papers will be
collected in the conference proceedings.
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<div>
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<div>
<div>
<p class=3DMsoNormal><span =
style=3D'font-size:16.0pt;font-family:"Bookman Old Style","serif";
color:#222222'>Dear Sir/Madam,</span><o:p></o:p></p>
<div>
<div>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
style=3D'font-size:16.0pt;font-family:"Bookman Old =
Style","serif";color:#222222'> </span><span
style=3D'color:#222222'><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
style=3D'font-size:16.0pt;font-family:"Bookman Old =
Style","serif";color:#222222'>Greetings
> from Mauritius.</span><span =
style=3D'color:#222222'><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
style=3D'font-size:16.0pt;font-family:"Bookman Old =
Style","serif";color:#222222'> </span><span
style=3D'color:#222222'><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
style=3D'font-size:16.0pt;font-family:"Bookman Old =
Style","serif";color:#222222'>A
Virtual Conference on Computational Chemistry will be organised by =
the <a
href=3D"http://www.uom.ac.mu/sites/ccuom/index.html" =
target=3D"_blank"><span
style=3D'color:#1155CC'>Computational Chemistry Group</span></a> of =
the University
of Mauritius.</span><span style=3D'color:#222222'><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
style=3D'font-size:16.0pt;font-family:"Bookman Old =
Style","serif";color:#222222'> </span><span
style=3D'color:#222222'><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
style=3D'font-size:16.0pt;font-family:"Bookman Old =
Style","serif";color:#222222'>The
theme of the conference is “Computational Chemistry in the Digital =
Age”.</span><span
style=3D'color:#222222'><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
style=3D'font-size:16.0pt;font-family:"Bookman Old =
Style","serif";color:#222222'> </span><span
style=3D'color:#222222'><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
style=3D'font-size:16.0pt;font-family:"Bookman Old =
Style","serif";color:#222222'>The
Virtual Conference will be held from <b>1<sup>st</sup> to =
31<sup>st</sup> August
2013</b>.</span><span style=3D'color:#222222'><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
style=3D'font-size:16.0pt;font-family:"Bookman Old =
Style","serif";color:#222222'> </span><span
style=3D'color:#222222'><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
style=3D'font-size:16.0pt;font-family:"Bookman Old =
Style","serif";color:#222222'>You
are invited to submit an abstract to be considered for =
the <b>Virtual
Conference</b>. The deadline for submission =
is <b>1<sup>st</sup> June
2013</b>.</span><span style=3D'color:#222222'><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
style=3D'font-size:16.0pt;font-family:"Bookman Old =
Style","serif";color:#222222'> </span><span
style=3D'color:#222222'><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
style=3D'font-size:16.0pt;font-family:"Bookman Old =
Style","serif";color:#222222'>All
topics related to Computational Chemistry may be considered.</span><span
style=3D'color:#222222'><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
style=3D'font-size:16.0pt;font-family:"Bookman Old =
Style","serif";color:#222222'> </span><span
style=3D'color:#222222'><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
style=3D'font-size:16.0pt;font-family:"Bookman Old =
Style","serif";color:#222222'>Please
visit the website of the Conference and let me know if you need more =
details.</span><span
style=3D'color:#222222'><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
style=3D'font-size:16.0pt;font-family:"Bookman Old =
Style","serif";color:#222222'> </span><span
style=3D'color:#222222'><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
style=3D'font-size:16.0pt;font-family:"Bookman Old =
Style","serif";color:#222222;
background:yellow'><a href=3D"http://sites.uom.ac.mu/vccc/" =
target=3D"_blank"><span
style=3D'color:#1155CC'>http://sites.uom.ac.mu/vccc/</span></a></span><sp=
an
style=3D'color:#222222'><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
style=3D'font-size:13.5pt;font-family:"Bookman Old =
Style","serif";color:#222222'> </span><span
style=3D'color:#222222'><o:p></o:p></span></p>
<p><span style=3D'font-size:13.5pt;font-family:"Book =
Antiqua","serif";color:#222222'>Invited
full papers will be peer reviewed and the accepted papers will be =
published in
a special issue of the Journal of Computational Science.</span><span
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif";color:#222222'=
><o:p></o:p></span></p>
<p><span =
style=3D'font-size:13.5pt;font-family:"Arial","sans-serif";color:#222222'=
><a
href=3D"http://www.journals.elsevier.com/journal-of-computational-science=
/"
target=3D"_blank">http://www.journals.elsevier.com/journal-of-computation=
al-science/</a></span><span
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif";color:#222222'=
><o:p></o:p></span></p>
<p><span style=3D'font-size:13.5pt;font-family:"Book =
Antiqua","serif";color:#222222'>Other
full papers will be peer reviewed and the accepted papers will be =
collected in
the conference proceedings.</span><span =
style=3D'font-size:10.0pt;font-family:
"Arial","sans-serif";color:#222222'><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
style=3D'color:#222222'><o:p> </o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
style=3D'font-size:16.0pt;font-family:"Bookman Old =
Style","serif";color:#222222'>Looking
forward for your participation.</span><span =
style=3D'color:#222222'><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
style=3D'font-size:16.0pt;font-family:"Bookman Old =
Style","serif";color:#222222'> </span><span
style=3D'color:#222222'><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><b><span
style=3D'font-size:16.0pt;font-family:"Bookman Old =
Style","serif";color:#222222'>Prof
Ponnadurai Ramasami</span></b><span =
style=3D'color:#222222'><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><b><span
style=3D'font-size:16.0pt;font-family:"Bookman Old =
Style","serif";color:#222222'>Chairman
of the Organising Committee</span></b><span =
style=3D'color:#222222'><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><b><span
style=3D'font-size:16.0pt;font-family:"Bookman Old =
Style","serif";color:#222222'> </span></b><span
style=3D'color:#222222'><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><b><span
style=3D'font-size:16.0pt;font-family:"Bookman Old =
Style","serif";color:#222222'> </span></b><span
style=3D'color:#222222'><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><b><span
style=3D'font-size:16.0pt;font-family:"Bookman Old =
Style","serif";color:#222222'> </span></b><span
style=3D'color:#222222'><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
style=3D'color:#222222'> <o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span
style=3D'color:#222222'> <o:p></o:p></span></p>
<p style=3D'margin-bottom:12.0pt;text-align:justify'><b><span =
style=3D'font-size:
16.0pt;font-family:"Book =
Antiqua","serif";color:#333333;background:yellow'>How
the conference will take place?</span></b><span =
style=3D'font-size:10.0pt;
font-family:"Arial","sans-serif";color:#222222'><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;margin-bottom:12.0pt;
margin-left:47.25pt;text-align:justify;text-indent:-18.0pt;line-height:15=
.6pt;
mso-list:l0 level1 lfo2'><![if !supportLists]><span =
style=3D'font-size:10.0pt;
font-family:Symbol;color:#333333'><span =
style=3D'mso-list:Ignore'>·<span
style=3D'font:7.0pt "Times New Roman"'> =
</span></span></span><![endif]><span
style=3D'font-size:14.0pt;font-family:"Book =
Antiqua","serif";color:#333333'>There
will be a call for abstracts.</span><span =
style=3D'font-size:10.0pt;font-family:
"Arial","sans-serif";color:#333333'><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;margin-bottom:12.0pt;
margin-left:47.25pt;text-align:justify;text-indent:-18.0pt;line-height:15=
.6pt;
mso-list:l0 level1 lfo2'><![if !supportLists]><span =
style=3D'font-size:10.0pt;
font-family:Symbol;color:#333333'><span =
style=3D'mso-list:Ignore'>·<span
style=3D'font:7.0pt "Times New Roman"'> =
</span></span></span><![endif]><span
style=3D'font-size:14.0pt;font-family:"Book =
Antiqua","serif";color:#333333'>Scientific
committee will evaluate suitability of each submitted =
abstract.</span><span
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif";color:#333333'=
><o:p></o:p></span></p>
<p class=3DMsoNormal =
style=3D'mso-margin-top-alt:auto;margin-bottom:12.0pt;
margin-left:47.25pt;text-indent:-18.0pt;line-height:15.6pt;mso-list:l0 =
level1 lfo2'><![if !supportLists]><span
style=3D'font-size:10.0pt;font-family:Symbol;color:#333333'><span
style=3D'mso-list:Ignore'>·<span style=3D'font:7.0pt "Times New =
Roman"'> </span></span></span><![endif]><span
style=3D'font-size:14.0pt;font-family:"Book =
Antiqua","serif";color:#333333'>For
each accepted abstract, author/s will be invited to submit the =
e-presentation
in MS Word, MS Powerpoint, PDF or any other relevant format. Some =
examples are:<br>
(1) <a
href=3D"http://sites.uom.ac.mu/vccc/images/stories/Presentation_in_pdf_fo=
rmat.pdf"
target=3D"_blank"><span style=3D'color:#1155CC'>PDF =
format</span></a> (10
pages)<br>
(2) <a
href=3D"http://sites.uom.ac.mu/vccc/images/stories/Powerpoint_presentatio=
n.ppt"
target=3D"_blank"><span style=3D'color:#1155CC'>Powerpoint =
format</span></a> (10
slides)<br>
(3) <a href=3D"http://www.youtube.com/watch?v=3DGAzaevIMau8" =
target=3D"_blank"><span
style=3D'color:#1155CC'>Video</span></a> (10 minutes)</span><span
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif";color:#333333'=
><o:p></o:p></span></p>
<p class=3DMsoNormal =
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------=_NextPart_000_003D_01CE3862.08EBBAA0--
From owner-chemistry@ccl.net Sat Apr 13 22:01:00 2013
From: "Nathan D Ricke nricke]*[bowdoin.edu" <owner-chemistry|*|server.ccl.net>
To: CCL
Subject: CCL: S1 to T1 Minimum Energy Crossing MCSCF
Message-Id: <-48552-130413195822-24839-c6EHEPHW19INTVPoDCdd4g|*|server.ccl.net>
X-Original-From: "Nathan D Ricke" <nricke!A!bowdoin.edu>
Date: Sat, 13 Apr 2013 19:58:21 -0400
Sent to CCL by: "Nathan D Ricke" [nricke(-)bowdoin.edu]
Dear CCLers,
I've been trying to calculate the minimum energy crossing energy using GAMESS, and I've run into some difficulty with an unidentified error. I had no difficulty with a T1-S0 calculation, but I'm not sure if I'm using the correct method for identifying which excited state the electrons occupy in the input. I've tried using the CISTEP=GUGA method and specifying $GUGDIA and $GUGDM inputs for each state, and this worked for the initial optimizations but now that unspecified error keeps cropping up. I would switch to specifying the excited states in the $DET inputs, but I've had a lot of difficulty specifying what WSTATE would be for a T2 electron configuration. I've tried WSTATE(1)=0,0,1 NSTATE=4 IROOT=2 but this input spits out an error that two of the CI vectors are 0.
I was hoping that someone would either be able to tell me how exactly a WSTATE command would specify a T2 electron configuration for a molecule, or at least help me understand why the input below does not properly run and spits out an unspecified error.
$CONTRL SCFTYP=mcscf RUNTYP=MEX MAXIT=200
ICHARG=0 COORD=ZMTMPC $END
$STATPT NSTEP=100 $END
$MEX SCF1=mcscf SCF2=mcscf MULT1=1 MULT2=3 nrdmos=3 nmos1=170 nmos2=170
NSTEP=100 STPSZ=0.05 $END
$GUESS guess=moread norb=170 $END
$MCSCF MAXIT=200 acurcy=1d-6 CISTEP=GUGA $END
$DET1 ncore=33 nact=6 nels=6 $END
$DET2 ncore=33 nact=6 nels=6 $END
$GUGDIA1 NSTATE=3 $END
$GUGDM1 IROOT=2 $END
$GUGDIA2 NSTATE=2 $END
$GUGDM2 IROOT=1 $END
$DRT1 NMCC=33 NDOC=2 NVAL=2 NAOS=1 NBOS=1 FORS=.T. $END
$DRT2 NMCC=33 NDOC=2 NVAL=2 NALP=2 FORS=.T. $END
$SYSTEM MEMORY=500000000 MEMDI=500 $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$DATA
AcP (0,S1-T1)GU MEX-631G
C1 1
C 0.0000000 0 0.0000000 0 0.0000000 0 0 0 0
..
$END
$VEC1
..
$END
$VEC2
..
$END
Regards,
Nathan Ricke
nricke_._bowdoin.edu