From owner-chemistry@ccl.net Thu Jan 17 13:18:00 2013 From: "Fedor Goumans goumans*scm.com" To: CCL Subject: CCL: Database on crystals Message-Id: <-48089-130117105819-3724-p9s2dhnW2yWPK2g8Ztp2qA!^!server.ccl.net> X-Original-From: Fedor Goumans Content-Type: multipart/alternative; boundary="------------070509090808000108040009" Date: Thu, 17 Jan 2013 16:57:23 +0100 MIME-Version: 1.0 Sent to CCL by: Fedor Goumans [goumans-.-scm.com] This is a multi-part message in MIME format. --------------070509090808000108040009 Content-Type: text/plain; charset=UTF-8; format=flowed Content-Transfer-Encoding: 7bit Dear Sergio, Perhaps this is of use: http://openmopac.net/PM7_accuracy/Periodic_table_solids.html An extensive list of solids calculated with PM7 in MOPAC2012, compared with experimental data. Best wishes, Fedor On 1/17/2013 3:08 PM, Sergio Manzetti sergio.manzetti/agmx.com wrote: > Dear CCLrs, is there a database of both modelled and crystallized > geometries of various materials, which is free and open for all? > > Best wishes > > Sergio -- Dr. T. P. M. Goumans Business Developer Scientific Computing & Modelling NV (SCM) Vrije Universiteit, FEW, Theoretical Chemistry De Boelelaan 1083 1081 HV Amsterdam, The Netherlands T +31 20 598 7625 F +31 20 598 7629 E-mail: goumans/a\scm.com http://www.scm.com --------------070509090808000108040009 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: 8bit

Dear Sergio,

Perhaps this is of use:
http://openmopac.net/PM7_accuracy/Periodic_table_solids.html
An extensive list of solids calculated with PM7 in MOPAC2012, compared with experimental data.

Best wishes,
Fedor

On 1/17/2013 3:08 PM, Sergio Manzetti sergio.manzetti/agmx.com wrote:

Dear CCLrs, is there a database of both modelled and crystallized geometries of various materials, which is free and open for all?

Best wishes

Sergio

-- 
Dr. T. P. M. Goumans
Business Developer
Scientific Computing & Modelling NV (SCM)
Vrije Universiteit, FEW, Theoretical Chemistry
De Boelelaan 1083
1081 HV Amsterdam, The Netherlands
T +31 20 598 7625
F +31 20 598 7629
E-mail: goumans/a\scm.com
http://www.scm.com

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