From owner-chemistry@ccl.net Fri Jan 1 17:35:00 2016 From: "Thomas Manz thomasamanz---gmail.com" To: CCL Subject: CCL:G: improved code for atomic population analysis Message-Id: <-51950-160101173004-22243-jT+zEsHP98YYYvZUGGhmRw###server.ccl.net> X-Original-From: Thomas Manz Content-Type: multipart/alternative; boundary=001a113a544ec186fe05284d4f7f Date: Fri, 1 Jan 2016 15:29:59 -0700 MIME-Version: 1.0 Sent to CCL by: Thomas Manz [thomasamanz*o*gmail.com] --001a113a544ec186fe05284d4f7f Content-Type: text/plain; charset=UTF-8 Hi all, If you are currently using or have previously tried earlier versions of the Chargemol program to compute Density Derived Electrostatic and Chemical (DDEC) net atomic charges, atomic spin moments, or bond orders, I strongly recommend downloading and using Version 3.4, released on December 31 2015, that provides important improvements over previous versions. This version introduces a new charge partitioning algorithm, called DDEC6, that is described in a recent arXiv preprint ( http://arxiv.org/abs/1512.08270) and will be published in forthcoming journal articles. The DDEC6 algorithm improves accuracy, reduces computational time, and converges robustly to a unique solution. I strongly recommend its use for all kinds of chemical systems. As far as I am aware, this is the only widely available code that facilitates easy computation of bond orders from VASP files. It also works with wfx files generated by Gaussian 09 or other quantum chemistry programs. Some lesser used file formats can also be read. The new version can be downloaded for free from ddec.sourceforge.net and works on linux and windows platforms. The Fortran version is parallelized with openMP and exhibits good parallelization efficiency for multiple processors on a single compute node. The parallelization routines for Version 3.4 include critical improvements over the earlier versions. Accuracy and convergence reliability are vastly improved along with substantial reductions in computational cost. Sincerely, Tom Manz assistant professor Chemical & Materials Engineering Department New Mexico State University --001a113a544ec186fe05284d4f7f Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hi all,

If you are currently using or h= ave previously tried earlier versions of the Chargemol program to compute D= ensity Derived Electrostatic and Chemical (DDEC) net atomic charges, atomic= spin moments, or bond orders, I strongly recommend downloading and using V= ersion 3.4, released on December 31 2015, that provides important improveme= nts over previous versions.

This version introduce= s a new charge partitioning algorithm, called DDEC6, that is described in a= recent arXiv preprint (http://= arxiv.org/abs/1512.08270) and will be published in forthcoming journal = articles. The DDEC6 algorithm improves accuracy, reduces computational time= , and converges robustly to a unique solution. I strongly recommend its use= for all kinds of chemical systems.

As far as I am= aware, this is the only widely available code that facilitates easy comput= ation of bond orders from VASP files. It also works with wfx files generate= d by Gaussian 09 or other quantum chemistry programs. Some lesser used file= formats can also be read.

The new version can be = downloaded for free from ddec.sourc= eforge.net and works on linux and windows platforms. The Fortran versio= n is parallelized with openMP and exhibits good parallelization efficiency = for multiple processors on a single compute node. The parallelization routi= nes for Version 3.4 include critical improvements over the earlier versions= . Accuracy and convergence reliability are vastly improved along with subst= antial reductions in computational cost.

Sincerely= ,

Tom Manz
assistant professor
Chemical & Materials Engineering Department
New Mexico State= University
--001a113a544ec186fe05284d4f7f-- From owner-chemistry@ccl.net Fri Jan 1 18:09:01 2016 From: "Jan Jensen compchemhighlights**gmail.com" To: CCL Subject: CCL: Computational Chemistry Highlights: December issue Message-Id: <-51951-160101050707-18999-NXACPGNVAmxstGhXBYAG3w**server.ccl.net> X-Original-From: Jan Jensen Content-Type: multipart/alternative; boundary=001a11455152bcb4bb052842eedc Date: Fri, 1 Jan 2016 11:07:01 +0100 MIME-Version: 1.0 Sent to CCL by: Jan Jensen [compchemhighlights]![gmail.com] --001a11455152bcb4bb052842eedc Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable The December issue of Computational Chemistry Highlights is out. CCH is an overlay journal th= at identifies the most important papers in computational and theoretical chemistry published in the last 1-2 years. CCH is not affiliated with any publisher: it is a free resource run by scientists for scientists. You can read more about it here . Table of content for this issue features contributions from CCH editors Steven Bachrach, David Bowler, Grant Hill and Jan Jensen: Scalable Quantum Simulation of Molecular Energies Efficient ab initio free energy calculations by classically assisted trajectory sampling [5]Radialene Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources Bis-corannulene Receptors for Fullerenes Based on Kl=C3=A4rner=E2=80=99s Te= thers: Reaching the Affinity Limits Interested in more? There are many ways to subscribe to CCH updates . Also, for your daily computational chemistry fix subscribe to Computational Chemistry Daily --001a11455152bcb4bb052842eedc Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

The December issue of= =C2=A0Computational Chemistry Highlights=C2=A0is out.


CCH is an=C2= =A0overlay journal= =C2=A0that identifies the most important papers in computational and th= eoretical chemistry published in the last 1-2 years. CCH is not affiliated = with any publisher: it is a free resource run by scientists for scientists.= =C2=A0You can read more about it here= .


Table of content for this issue features contributions from CCH= editors Steven Bachrach, David Bowler, Grant Hill and Jan Jensen:


Scalable Quantum Simulation of Molecular Energies

<= p style=3D"margin:0px;color:rgb(0,0,0);font-family:Times;font-size:medium;f= ont-style:normal;font-variant:normal;font-weight:normal;letter-spacing:norm= al;line-height:normal;text-align:left;text-indent:0px;text-transform:none;w= hite-space:normal;word-spacing:0px">





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Interested in m= ore?=C2=A0There are many ways to subscribe to CCH updates.


Also, for your daily computational= chemistry fix subscribe to=C2=A0Computational Chemistry Daily


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