From owner-chemistry@ccl.net Sat Apr 20 08:02:00 2013
From: "Elham Abdolhamidi flight.66.ab,gmail.com" <owner-chemistry*server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian09
Message-Id: <-48582-130420075949-30117-XdFOh4NsMK6iF+NswXXwKQ*server.ccl.net>
X-Original-From: "Elham  Abdolhamidi" <flight.66.ab_+_gmail.com>
Date: Sat, 20 Apr 2013 07:59:49 -0400


Sent to CCL by: "Elham  Abdolhamidi" [flight.66.ab- -gmail.com]
Dear members;
I want to calculate energy levels of a polymer(with about 65 carbon and 
hydrogen atoms in it's unit cell)using Gaussian09. I also want to apply the 
solvent effect. obviously It's not possible to apply PBC and Solvation, 
simultaneously. So I use 15 unit cells and do the calculation on that with 
DFT/B3LYP.But unfortunately , the program does not start calculation(it does 
not respond). I do not have any idea about the reason.
I'll be so thankful for your help.
Best Regards


From owner-chemistry@ccl.net Sat Apr 20 22:18:00 2013
From: "Chris Chang christopher.chang^nrel.gov" <owner-chemistry]-[server.ccl.net>
To: CCL
Subject: CCL: Restarting POLYRATE/GAUSSRATE VRC calculations?
Message-Id: <-48583-130420221629-14319-4+z2AaYBiAe5zyFzkRvGhQ]-[server.ccl.net>
X-Original-From: "Chris  Chang" <christopher.chang-#-nrel.gov>
Date: Sat, 20 Apr 2013 22:16:28 -0400


Sent to CCL by: "Chris  Chang" [christopher.chang%%nrel.gov]
Does anyone know if it is possible to restart parallel Gaussrate VRC calculations? If so, what keywords are necessary in what sections of the .fu5 file?

Thanks,

Chris


From owner-chemistry@ccl.net Sat Apr 20 22:53:00 2013
From: "Giuseppe Mallia g.mallia|a|imperial.ac.uk" <owner-chemistry ~~ server.ccl.net>
To: CCL
Subject: CCL: MSSC2013 - Ab initio Modelling in Solid State Chemistry - PROGRAMME
Message-Id: <-48584-130420170608-6882-0Etum3y5MAX41u1rXSmW1A ~~ server.ccl.net>
X-Original-From: "Giuseppe  Mallia" <g.mallia,imperial.ac.uk>
Date: Sat, 20 Apr 2013 17:06:02 -0400


Sent to CCL by: "Giuseppe  Mallia" [g.mallia:+:imperial.ac.uk]
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

WORKSHOP ANNOUNCEMENTS

MSSC2013 - Ab initio Modelling in Solid State Chemistry

==> Turin Edition (Experienced Users):
Featuring CRYSTAL13 and CRYSCOR13
Torino, Italy, September 1-5, 2013
http://www.crystal.unito.it/MSSC2013/

==> London Edition (New Users):
Discovering quantum-mechanical simulations with CRYSTAL
London (UK), September 16-20, 2013
www3.imperial.ac.uk/MSSC2013
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

MSSC2013 - Ab initio Modelling in Solid State Chemistry
Turin Edition (Experienced Users):

Featuring CRYSTAL13 and CRYSCOR13

Torino, Italy, September 1-5, 2013
Director: R. Dovesi
http://www.crystal.unito.it/MSSC2013/

Its aim is to illustrate the features of the CRYSTAL13
and CRYSCOR13 programs.

The school is addressed to all CRYSTAL's users, senior
researchers and scientists with a good background
in solid state chemistry and physics, who can take advantage
of the two codes for their applications

The programme outline is available.
http://www.crystal.unito.it/mssc2013/progr_tmp.html

*** Workshop in memory of Cesare Pisani ***
Torino, Italy, September 6-7, 2013
http://www.theochem.unito.it/WSSQC-13

On September 6-7th, 2013, a two-day workshop
in memory of Cesare Pisani will follow the MSSC2013 School.
The workshop celebrates the life and accomplishments of Cesare Pisani,
during his more than fourty-year academic career, and provides an occasion
to remember his contributions to computational solid state chemistry and
physics.
The program features talks by several eminent scientists on the recent
development of theoretical and computational chemistry of crystalline
systems.

The programme is now available.
http://www.theochem.unito.it/WSSQC-13/Programme.html
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
MSSC2013 - Ab initio Modelling in Solid State Chemistry
London Edition (New Users):

Discovering quantum-mechanical simulations with CRYSTAL

London (UK), September 16-20, 2013
Directors: N.M. Harrison - G. Mallia
www3.imperial.ac.uk/MSSC2013

The week long school is designed for CRYSTAL users,
PhD students, Post-Docs and researchers with interests in
solid state chemistry, physics, materials science, surface
science, catalysis, magnetism and nano-science.
It will provide both an introduction to the capabilities
of quantum mechanical simulation and to the practical
use of CRYSTAL and CRYSCOR.

The programme is now available.
http://www3.imperial.ac.uk/mssc2013/programme

Please note: Friday 26th April - Deadline for bursary applications.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~