From owner-chemistry@ccl.net Thu Sep 21 02:17:01 2017 From: "Mozhdeh Mohammadpour Mozhdehmohammadpour_._gmail.com" To: CCL Subject: CCL: translational and rotational mode frequencies Message-Id: <-53011-170921021617-8621-hnIkpUqygxwW/i6XGG5qGg(!)server.ccl.net> X-Original-From: "Mozhdeh Mohammadpour" Date: Thu, 21 Sep 2017 02:16:15 -0400 Sent to CCL by: "Mozhdeh Mohammadpour" [Mozhdehmohammadpour .. gmail.com] Dear CCLers Recently I encounter a paper with a table reporting translational and rotational in addition with vibrational frequencies, since they need these frequencies to construct partition functions. Actually there were no clues on using solid state calculations and just reported some abinitio calculations for a finite molecular cluster interacting with H2. I wonder how could be possible to calculate translational and rotational mode frequencies from first principle calculations? Thanks in advance, Mozhdeh P.S. the table I mentioned above is like this: Functional omega(H2 X) cm-1 PBE0 208, 224, 275, 145, 617, 4200 mozhdehmohammadpour _ gmail.com From owner-chemistry@ccl.net Thu Sep 21 09:47:00 2017 From: "Joshua T Berryman josh.berryman-x-uni.lu" To: CCL Subject: CCL: MC simulation of dense hard sphere system Message-Id: <-53012-170921034558-7869-50LiyhC2xjQAspwUiadPeg(0)server.ccl.net> X-Original-From: "Joshua T Berryman" Date: Thu, 21 Sep 2017 03:45:55 -0400 Sent to CCL by: "Joshua T Berryman" [josh.berryman[a]uni.lu] >>The problem I am facing is that most of the times new configurations are >>rejected because of overlapping spheres and acceptance I get is very low. >>What should I do for getter better acceptance, I tried very small >>displacements also. Yes, converging an HS system can be surprisingly expensive. You have two choices, one is to optimize your code (see the book Allen and Tildesley, example code is on github: https://github.com/Allen-Tildesley/examples ). Useful optimisations include: Cell system, Almarza barostat, automatic setting of stepsize. Almarza barostat is particularly useful for generating a dense- packed system as the acceptance rate for volume changes does not vanish with an increasing number of particles. The second choice is to use an optimised existing code. I would recommend dynamo: http://dynamomd.org/ . Note that dynamo is EDMD, not MC. Speed is in my experience comparable or better, due to the large expense of random number generation in MC. Dr Josh Berryman Uni Luxembourg From owner-chemistry@ccl.net Thu Sep 21 16:42:00 2017 From: "Jeya Vimalan jeyavimalan2k(a)gmail.com" To: CCL Subject: CCL: Monte Carlo Simulations Message-Id: <-53013-170921164136-20275-hkt1vp8GKYT0J56TLz5UMg_._server.ccl.net> X-Original-From: Jeya Vimalan Content-Type: multipart/alternative; boundary="001a113f989c050b5a0559b91e2a" Date: Thu, 21 Sep 2017 13:41:30 -0700 MIME-Version: 1.0 Sent to CCL by: Jeya Vimalan [jeyavimalan2k_._gmail.com] --001a113f989c050b5a0559b91e2a Content-Type: text/plain; charset="UTF-8" Dear All, I am looking for a Monte Carlo Code that can help to predict the growth of thin films > from a given set of conditions to explain deposition methods such as CVD, ALD etc., I can calculate reaction energies, activation barriers, adsorption energy etc, > from G09, and the best code that i am looking for has to accept these inputs so that it makes my simulation more reliable. Any suggestions welcome. Thanks in advance, Vimal --001a113f989c050b5a0559b91e2a Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dear All,

I am looking for a Monte Carl= o Code that can help to predict the=C2=A0
growth of thin films=C2= =A0
from =C2=A0a given set of conditions to explain deposition me= thods
such as CVD, ALD etc.,

I can calcu= late reaction energies, activation barriers, adsorption energy etc,
from G09, and the best code that i am looking for has to accept these in= puts
so that it makes my simulation more reliable.

=
Any suggestions welcome.

Thanks in adva= nce,
Vimal



--001a113f989c050b5a0559b91e2a--