[adf-list] adf2016发布,新的scm网站,徽标,名称

斯坦van Gisbergen. Scm.com的Vangisbergen
星期二11:40:54 CET 2016

ADF Modeling Suite 2016: faster optical spectra, more xc functionals, automated reaction path detection for ReaxFF, scripting libraries, periodic energy decomposition, ... 
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ADF Modeling Suite 2016

Dear ADF mailing list members,

It is our great pleasure to announce the release of ADF Modeling Suite 2016, along with our new website and logo, and an alternative trade name for SCM:  化学软件 & Materials.


Some highlights of the new release:

New XC functionals: range-separated hybrid HSE06 in BAND, various popular long-range corrected hybrids and new meta-GGA’s in ADF
SM12 solvation model and Constrained DFT in ADF
Spectroscopy: excitations from CV(n)-DFT, fast TDDFT+TB and sTDDFT, X-ray emission, surface-enhanced ROA, new kernel for periodic TDDFT, vibrationally resolved spectra from TDDFTB, hole states in BAND
Improved robustness for SCC-DFTB, COSMO, periodic optimizations, new HF exchange scheme
Analysis: unrestricted and periodic energy decomposition (pEDA), Fukui functions, Natural Transition Orbitals
Reactivity, PES: Automated reaction pathways for ReaxFF trajectories, new Transition State search options, MECP, analytic lattice gradients 
GUI: support of the new features, job chaining, multiple spectra, improved orbital interaction visualization
Scripting: ASE interface for all codes (enabling NEB TS search, MD, ...), new python library PLAMS, scripting support COSMO-RS, job chaining, more command line options, extensions to FlexMD multi-scale dynamics
Parameters, databases: QUASINANO2015 including repulsive potentials for light elements, latest 3OB parameters, new parameter sets for ReaxFF, ionic liquids database COSMO-RS
A comprehensive listing of new functionality and improvements is available on our brand new website, which we are proud to launch simultaneously: //www.tofoba.com/support/release-notes/ 
We are very grateful for our continued collaboration with various groups, which helps us to get access to the latest academic developments. In this context, we would like to highlight the exciting contributions from several young developers as identified in the release notes.


We have rearranged the website. For existing users, our support page //www.tofoba.com/support/ is the starting place to find the relevant documentation and support as well as a link to the downloads for our 2016 release. For previous releases, documentation is available as pdf.


Existing yearly subscribers can request a 2016 license from license at scm.com.  We invite others to try out ADF Modeling Suite 2016 by requesting a free 30-day trial. As always, we look forward to your feedback and thank you for your interest in ADF.


Best regards,

Stan van Gisbergen and Evert Jan Baerends, on behalf of the extended SCM team


Dr. S.J.A. van Gisbergen
Chief Executive Officer
 化学软件 & Materials | Scientific Computing & Modelling NV (SCM)
Theoretical Chemistry, Vrije Universiteit
De Boelelaan 1083
1081 HV Amsterdam, The Netherlands 
 Scm.com的Vangisbergen  
//www.scm.com
T: +31-20-5987626





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