From owner-chemistry@ccl.net Mon Feb 6 08:51:00 2012 From: "Stan van Gisbergen vangisbergen]*[scm.com" To: CCL Subject: CCL: ADF2012 release of Amsterdam Density Functional (ADF) software suite Message-Id: <-46249-120206082349-10121-MnPY/Jhf2STiXIsAFjJ1Hg]~[server.ccl.net> X-Original-From: Stan van Gisbergen Content-Type: multipart/alternative; boundary=Apple-Mail-427-187654610 Date: Mon, 6 Feb 2012 14:24:49 +0100 Mime-Version: 1.0 (Apple Message framework v1084) Sent to CCL by: Stan van Gisbergen [vangisbergen * scm.com] --Apple-Mail-427-187654610 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=windows-1252 Dear CCL subscribers, =20 SCM proudly announces a new major release, ADF2012, of our suite of = chemical modeling programs. =20 The Slater-based LCAO Density Functional Theory codes for molecules = (ADF) and periodic systems (BAND) feature all-electron basis sets for = the entire periodic table and relativistic effects through ZORA with = spin-orbit coupling. Both codes offer a very broad range of spectroscopy = calculations and are popular tools for structure and reactivity studies = in chemistry and material science. =20 Apart from our flagship DFT programs, SCM now also offers a = density-functional based tight-binding (DFTB) code for fast approximate = DFT calculations of molecules or periodic systems with molecular = dynamics capabilities and full GUI support for Dr. Stewart's = semi-empirical MOPAC2009 program. =20 Reactive molecular dynamics calculations can be run and analyzed with = the reactive force field program ReaxFF. The post-ADF COSMO-RS module, = with a database of almost 1900 compounds, predicts thermodynamic = properties of mixed fluids and solutions. =20 An integrated graphical user interface seamlessly switches between = modules and allows for cross-platform preparation, execution and = analysis. GUI tutorials make the codes easy to learn and use. The = programs run out of the box in parallel on all major computer platforms = (Windows, Mac, Linux, UNIX). =20 A snapshot of new features in ADF2012: * latest xc functionals, including (hybrid)metaGGAs and dispersion = corrections=20 * electronic transport properties with non-self-consistent Green=92s = functions * homogeneous electric fields for surfaces, flexible unit cells, phonons * fast DFTB code for molecules and periodic systems, including DFTB3 and = dispersion corrections * PyMD python interface to perform complex molecular dynamics: QM/MM, = adaptive, metadynamics * ReaxFF reactive force field for molecular dynamics studies of complex = systems =20 More details: http://www.scm.com/News/ADF2012.html Authors: http://www.scm.com/About/AboutAuthors Our free 30-day trial contains full functionality as well as support. = Sign up now at: http://www.scm.com/trial =20 Best regards, Stan van Gisbergen, on behalf of the SCM team. =20 Dr. S.J.A. van Gisbergen Chief Executive Officer Scientific Computing & Modelling NV Theoretical Chemistry, Vrije Universiteit De Boelelaan 1083 1081 HV Amsterdam The Netherlands vangisbergen===scm.com http://www.scm.com T: +31-20-5987626 F: +31-20-5987629= --Apple-Mail-427-187654610 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=windows-1252

SCM proudly announces a = new major release, ADF2012, of our suite of chemical modeling = programs.

The Slater-based LCAO = Density Functional Theory codes for molecules (ADF) and periodic systems = (BAND) feature all-electron basis sets for the entire periodic table and = relativistic effects through ZORA with spin-orbit coupling. Both codes = offer a very broad range of spectroscopy calculations and are popular = tools for structure and reactivity studies in chemistry and material = science.

Apart from our flagship = DFT programs, SCM now also offers a density-functional based = tight-binding (DFTB) code for fast approximate DFT calculations of = molecules or periodic systems with molecular dynamics capabilities and = full GUI support for Dr. Stewart's semi-empirical MOPAC2009 = program.

Reactive molecular = dynamics calculations can be run and analyzed with the reactive force = field program ReaxFF. The post-ADF COSMO-RS module, with a database of = almost 1900 compounds, predicts thermodynamic properties of mixed fluids = and solutions.

An integrated graphical = user interface seamlessly switches between modules and allows for = cross-platform preparation, execution and analysis. GUI tutorials make = the codes easy to learn and use. The programs run out of the box in = parallel on all major computer platforms (Windows, Mac, Linux, = UNIX).

A snapshot of new = features in ADF2012:

* latest xc = functionals, including (hybrid)metaGGAs and dispersion = corrections* electronic transport = properties with non-self-consistent Green=92s = functions

* homogeneous electric = fields for surfaces, flexible unit cells, = phonons

* fast DFTB code for = molecules and periodic systems, including DFTB3 and dispersion = corrections

* PyMD python interface = to perform complex molecular dynamics: QM/MM, adaptive, = metadynamics

* ReaxFF reactive force = field for molecular dynamics studies of complex = systems

More = details: http://www.scm.com/News/ADF2= 012.html

http://www.scm.com/About/Ab= outAuthors

Our free 30-day trial = contains full functionality as well as support. Sign up now = at: Best = regards,

Stan van Gisbergen, on = behalf of the SCM team.

Dr. S.J.A. van = Gisbergen

Chief Executive = Officer

Scientific Computing = & Modelling NV

Theoretical Chemistry, = Vrije Universiteit

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