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[资源] ADF2012 released, major update ADF software suite, from Stan

from Stan van Gisbergen 31st Jan, 2012

Dear ADF users and others interested,

SCM proudly announces the 2012 release of our suite of chemical modeling programs: http://www.scm.com/News/ADF2012.html

Our programs are targeted at understanding and predicting chemical structure, reactivity, and spectroscopy through accurate density functional, fast semi-empirical, and (reactive) force field programs.

A snapshot of the new features that our major 2012 release has to offer:
* ADF:
- LISTi as new SCF convergence method, improvements in optimizer for minima and transition states
- properties: ZFS, paramagnetic NMR, VSCRF, state-selective excitations
- electronic transport properties with non-self-consistent Green's functions
* BAND: electric fields, phonons, optimizations including lattice relaxation and spin-orbit coupling
* ADF+BAND: latest xc functionals, including (hybrid)metaGGAs and dispersion corrections
* DFTB: new approximate DFT code (molecules, 1D, 2D, 3D), including DFTB3 and MD, full GUI support
* MOPAC2009: extended GUI support, free activation for academic users
* ReaxFF: non-reactive iterations, new parameters
* COSMO-RS: ternary mixtures, COSMO-SAC, MOPAC COSMO files
* GUI: fully integrated for seamless switching between programs, UFF pre-optimizer, search option, and database of molecules
* PyMD: a python interface to our various computational engines to perform metadynamics and (adaptive) QM/MM dynamics

For more complete details of our new features and improvements, check the release notes: http://www.scm.com/Doc/Doc2012/Background/Updates/page4.html
The 2012 release can be downloaded from http://www.scm.com/Downloads/2012 and is available free of charge for current license holders.(#) The available binaries currently include both 32-bit and 64-bit for Windows, Mac OS X, and Linux, as well as IBM AIX and Itanium2 Linux, with more platforms following later. A free 30-day trial (http://www.scm.com/trial) is recommended to those interested without an active license.

Many thanks are due to all past and present ADF developers: http://www.scm.com/About/AboutAuthors, and to Prof. Thomas Heine's group for collaborating with us on the QUASINANO project, resulting in our new DFTB module. Thank you for your interest in ADF and we look forward to your feedback on the new version and feature requests for ADF2013!

With kind regards,
Stan van Gisbergen, on behalf of the SCM team.

PS.
* You have received this message based on your prior interest in SCM's products. However, if you do need wish to receive further E-mail from SCM, please reply with "remove" in subject or body.
* Meet us at the ACS Spring meeting: http://www.scm.com/News/ACSSpring2012.html
* Have a look at our extended expert team in Amsterdam: http://www.scm.com/About/AboutPersonnel
* (#) Licensing of the new codes:
UFF and PyMD are offered at no additional charge. DFTB (and its GUI) are presently still offered at no additional charge to current ADF / BAND / GUI users and as a separately priced product to DFTB-only users (cf. http://www.scm.com/Sales/). DFTB.org parameter files can additionally be offered at no additional charge to academic users, as a courtesy from the DFTB groups in Germany. Contact SCM <sales@scm.com> for all licensing questions, or to ask for activation of DFTB in your new license file.

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

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