From owner-chemistry@ccl.net Sat Apr 13 12:21:00 2013 From: "Prof Ponnadurai Ramasami ramchemi_+_intnet.mu" 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" Content-Language: en-gb Content-Type: multipart/alternative; boundary="----=_NextPart_000_003D_01CE3862.08EBBAA0" Date: Sat, 13 Apr 2013 16:14:54 +0400 MIME-Version: 1.0 Sent to CCL by: "Prof Ponnadurai Ramasami" [ramchemi###intnet.mu] This is a multipart message in MIME format. ------=_NextPart_000_003D_01CE3862.08EBBAA0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Dear Sir/Madam, Greetings from Mauritius. A Virtual Conference on Computational Chemistry will be organised by the 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/ 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) PDF format (10 pages) (2) Powerpoint format (10 slides) (3) 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. ------=_NextPart_000_003D_01CE3862.08EBBAA0 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Dear Sir/Madam,

 

Greetings > from Mauritius.

 

A Virtual Conference on Computational Chemistry will be organised by = the 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/

 

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-computation= al-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) PDF = format (10 pages)
(2) Powerpoint = format (10 slides)
(3) 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.

 

 

 

 

 

 

 

 

------=_NextPart_000_003D_01CE3862.08EBBAA0-- From owner-chemistry@ccl.net Sat Apr 13 22:01:00 2013 From: "Nathan D Ricke nricke]*[bowdoin.edu" 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" 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