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wuy069

铁杆木虫 (正式写手)

应助: 20 (小学生)
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虫号: 760723
注册: 2009-04-30
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专业: 理论和计算化学

[交流] Dalton2013发布已有1人参与

Dear Dalton and lsDalton users,

The Dalton author group are happy to announce the release of DALTON2013. Several practical changes are happening with this release.

First of all we have decided to discontinue the dalton-users mailing list from today, and instead invite you all to join our new ”Dalton forum” on http://daltonforum.org (alias for http://daltonprogram.org/forum ). We hope you will like it, for example the possibility to have more clear threads, different forums for Dalton and lsDalton, and to only get e-mail alerts from the forums you are particularly interested in. When you sign up your are signed up to everything, you can easily change that, but we hope you all sign up for announcements, because this is the place where we will announce patches and discovered bugs, and future releases.

Second, a paper in WIREs describing the DALTON2013 release has been accepted for publication (http://doi.org/10.1002/wcms.1172),
and we ask you all to cite this paper when you publish results obtained with Dalton or lsDalton in the future. In the text you specify if you used Dalton or lsDalton (or both and cite that as well, as described on http://daltonprogram.org ).

Third, same procedure as last time for licences, see http://daltonprogram.org . However, we have a simplified procedure for users with valid Dalton2011 licences (if you remember your username and password).

Fourth, some of the new features:
• lsDalton:
o Dynamics using HF and DFT
o More response properties, including some magnetic properties like MCD
o DEC-MP2 energy, density and gradient
o Local orbitals
o Improved SCF optimization routines
o Massively parallel CCSD
o MPI parallelization of HF and DFT
o Improved integral code including MPI parallelism
o Matrix operation parallelization using PBLAS/SCALAPACK
o ADMM exchange (energy, gradients)

• Dalton:
o Subsystems CC using Cholesky decomposition
o Multiscale modeling using the Polarizable Embedding (PE) library.
o Static exchange (STEX) for X-ray spectroscopy
o Damped response via Complex Polarization Propagator (CPP)
o Quadratic response for open-shell DFT
o Relativistic corrections to nuclear shielding constants
o Empirical dispersion corrections DFT-D2, DFT-D3 and DFT-D3BJ
o Various performance improvements and a few bug fixes

We have enjoyed working out the theory for all the new features and implementing them. We hope that you will also find them useful.
On behalf of all the DALTON2013 authors,

Hans Jørgen Aa. Jensen

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