From owner-chemistry@ccl.net Tue Jul 11 11:11:00 2017
From: "Abdulrahman Allouche abdul-rahman.allouche^univ-lyon1.fr" <owner-chemistry[]server.ccl.net>
To: CCL
Subject: CCL:G: New Gabedit version 2.5.0 released
Message-Id: <-52882-170711104615-5313-d3jRwebDKMPwr3DYJMgDWQ[]server.ccl.net>
X-Original-From: Abdulrahman Allouche <abdul-rahman.allouche#univ-lyon1.fr>
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Date: Tue, 11 Jul 2017 16:44:44 +0200
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Sent to CCL by: Abdulrahman Allouche [abdul-rahman.allouche : univ-lyon1.fr]
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Dear CCLers,
The new version (2.5.0) of gabedit was released and is available for
download at http://gabedit.sourceforge.net/
Here is a list of the significant changes between 2.5.0 and 2.4.8:
- Minor bugs fixed.
- New tools for VASP <https://www.vasp.at/> :
* read geometries (Optimization or M. Dynamic) from VASP OUTCAR file
* read geometry from VASP POSCAR file
* Create VASP POSCAR file
* Read dielectric function from a VASP xml file and compute optic
properties : the refractive index n(w), the extinction
coefficient k(w), the absorption coefficient alpha(w), the
reflectivity R(w), the energy loss spectrum L(w), and the optical
conductivity sigma(w).
* read data from vasprun.xml and plot DOS, pDOS and, Bands structures
- Gabedit can now read the hessian from .hess orca file. After reading
of the hessian, Gabedit computes frequencies, modes and effective masses.
- Export in CChemI
<https://sites.google.com/site/allouchear/Home/cchemi> : update
- Tv accepted (used by Gaussian and Mopac for periodic system). Using
Tv, Gabedit can generate other cells.
- deMon2k <http://www.demon-software.com/public_html/index.html> is now
supported (Thanks to Dennis Salahub
<http://www.iqst.ca/people/peoplepage.php?id=267>, Mauricio Chagas da
Silva, Jonathan Kung and Morteza Chehelamirani for their suggestions,
corrections, comments,...)
- Gabedit can now compute the anharmonic spectrum by QM/MMFF94 method
using iGVPT2 <https://sites.google.com/site/allouchear/igvpt2> program.
Gabedit can read the harmonic and anharmonic spectra from an iGVPT2
<https://sites.google.com/site/allouchear/igvpt2> output file.
- Energy, geometry optimization, MD, MD Conformations search by MMFF94,
MMFF94s, UFF and Ghemical potentials are now supported by Gabedit via
Open Babel. <http://openbabel.org> For more information, see here
<https://sites.google.com/site/allouchear/Home/gabedit/download/openbabel-via-gabedit>.
- Energy, geometry optimization, MD, MD Conformations search using your
own program (potential) are now supported.DFTB
<https://www.dftb-plus.info/>+ is supported via this new tool. For more
information, see here
<https://sites.google.com/site/allouchear/Home/gabedit/download/gabedit-with-a-generic-program>.
Best regards,
Abdul-Rahman Allouche
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<p>Dear CCLers, <br>
<br>
The new version (2.5.0) of gabedit was released and is available
for download at <a class="moz-txt-link-freetext"
href="http://gabedit.sourceforge.net/">http://gabedit.sourceforge.net/</a><br>
<br>
Here is a list of the significant changes between 2.5.0 and 2.4.8:
<br>
- Minor bugs fixed.<br>
- New tools for <a href="https://www.vasp.at/" rel="nofollow">VASP</a>
:<br>
* read geometries (Optimization or M. Dynamic) from VASP
OUTCAR file <br>
* read geometry from VASP POSCAR file<br>
* Create VASP POSCAR file<br>
* Read dielectric function from a VASP xml file and compute
optic properties : the refractive index n(w), the extinction<br>
coefficient k(w), the absorption coefficient alpha(w),
the reflectivity R(w), the energy loss spectrum L(w), and the
optical conductivity sigma(w). </p>
<div> * read data from vasprun.xml and plot DOS, pDOS and, Bands
structures<br>
- Gabedit can now read the hessian from .hess orca file. After
reading of the hessian, Gabedit computes frequencies, modes and
effective masses.<br>
- Export in <a
href="https://sites.google.com/site/allouchear/Home/cchemi">CChemI</a>
: update<br>
- Tv accepted (used by Gaussian and Mopac for periodic system).
Using Tv, Gabedit can generate other cells.<br>
- <a href="http://www.demon-software.com/public_html/index.html"
rel="nofollow">deMon2k</a> is now supported (Thanks to <a
href="http://www.iqst.ca/people/peoplepage.php?id=267"
rel="nofollow">Dennis Salahub</a>, Mauricio Chagas da Silva,
Jonathan Kung and Morteza Chehelamirani for their suggestions,
corrections, comments,...)<br>
- Gabedit can now compute the anharmonic spectrum by QM/MMFF94
method using <a
href="https://sites.google.com/site/allouchear/igvpt2">iGVPT2</a>
program. Gabedit can read the harmonic and anharmonic spectra from
an <a href="https://sites.google.com/site/allouchear/igvpt2">iGVPT2</a>
output file.<br>
- Energy, geometry optimization, MD, MD Conformations search by
MMFF94, MMFF94s, UFF and Ghemical potentials are now supported by
Gabedit via <a href="http://openbabel.org" rel="nofollow">Open
Babel.</a> For more information, <a
href="https://sites.google.com/site/allouchear/Home/gabedit/download/openbabel-via-gabedit">see
here</a>.<br>
- Energy, geometry optimization, MD, MD Conformations search using
your own program (potential) are now supported.<a
href="https://www.dftb-plus.info/" rel="nofollow"> DFTB</a>+ is
supported via this new tool. For more information, <a
href="https://sites.google.com/site/allouchear/Home/gabedit/download/gabedit-with-a-generic-program">see
here</a>.</div>
<p><br>
</p>
<p>Best regards,</p>
<p>Abdul-Rahman Allouche</p>
<pre class="moz-signature" cols="72"> </pre>
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From owner-chemistry@ccl.net Tue Jul 11 15:53:00 2017
From: "Samer Gozem samerg1/a\hotmail.com" <owner-chemistry[a]server.ccl.net>
To: CCL
Subject: CCL: ezDyson 4.0
Message-Id: <-52883-170711145408-16914-8es0XnHrSoX8juc+EmKsdA[a]server.ccl.net>
X-Original-From: "Samer Gozem" <samerg1{=}hotmail.com>
Date: Tue, 11 Jul 2017 14:54:07 -0400
Sent to CCL by: "Samer Gozem" [samerg1[A]hotmail.com]
Dear Colleagues,
A new release of ezDyson is available for download:
http://iopenshell.usc.edu/downloads/ezdyson/
ezDyson is a C++ code that calculates absolute photodetachment/photoionization cross sections, photoelectron angular distributions, and anisotropy parameters using Dyson orbitals computed by an ab initio program. The calculation is based on the following approximations: (1) weak field limit, i.e., the photodetachment or photoionization is treated in a perturbative regime; (2) dipole approximation, i.e., assuming that the wavelength of the radiation field is longer than the size of the molecule and that the process is one-photon (first order in perturbation theory); (3) sudden approximation, i.e., we ignore the interactions between the ejected photoelectron and the remaining core electrons, except an electrostatic interaction that can be accounted for using Coulomb waves; (4) strong orthogonality condition, i.e., the continuum orbital is orthogonal to all states of initial system. We use either plane waves or Coulomb waves to describe the continuum state of the photoelectron.
Version 4.0 of ezDyson introduces a number of new features and improvements. Please refer to the updated manual for detailed theoretical background, instructions on running ezDyson, and a description of ezDyson input and output files.