From owner-chemistry@ccl.net Tue Aug 23 13:46:01 2016
From: "Adam Tenderholt atenderholt#%#gmail.com" <owner-chemistry+/-server.ccl.net>
To: CCL
Subject: CCL:G: cclib v1.5 released
Message-Id: <-52353-160823134506-2179-GNor3OvCB0AJzpnE4p0KDw+/-server.ccl.net>
X-Original-From: Adam Tenderholt <atenderholt!^!gmail.com>
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Date: Tue, 23 Aug 2016 17:44:50 +0000
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Sent to CCL by: Adam Tenderholt [atenderholt.(-).gmail.com]
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On behalf of the cclib development team, we are pleased to announce the
release of cclib 1.5, which is now available for download from
http://cclib.github.io. This is a major update to version 1.4.1 that
includes new functionality and attributes, as well as bug fixes and small
improvements.
cclib is an open source library, written in Python, for parsing and
interpreting the results of computational chemistry packages. It currently
parses output files from 13 different programs: ADF, DALTON, Firefly,
GAMESS (US), GAMESS-UK, Gaussian, Jaguar, Molpro, MOPAC, NWChem, ORCA, Psi
and QChem.
Among other data, cclib extracts:
* results of SCF, post-Hartree-Fock, TD-DFT and other calculations
* coordinates, energies and geometry optimization data
* information about atomic and molecular orbitals
* vibrational modes, excited states and transitions
* charges and electrostatic moments
(For a complete list see http://cclib.github.io/data.html).
cclib also provides some calculation methods for interpreting the
electronic properties of molecules such as:
* Mulliken and Lowdin population analyses
* Overlap population analysis
* Mayer's bond orders
(For a complete list see http://cclib.github.io/methods.html).
For information on how to use cclib, see
http://cclib.github.io/tutorial.html
If you need help, find a bug, want new features or have any questions,
please send an email to our mailing list:
https://lists.sourceforge.net/lists/listinfo/cclib-users
If your published work uses cclib, please support its development by citing
the following article:
N. M. O'Boyle, A. L. Tenderholt, K. M. Langner, cclib: a library for
package-independent computational chemistry algorithms, J. Comp. Chem. 29
(5), 839-845 (2008)
You can also specifically reference this version of cclib as:
Eric Berquist, Karol M. Langner, Noel M. O'Boyle, and Adam L.
Tenderholt. Release of cclib version 1.5. 2016.
http://dx.doi.org/10.5281/zenodo.60670
Regards,
The cclib development team
=E2=80=94=E2=80=94=E2=80=94
Summary of changes since last version:
Support for reading and writing CJSON files
New parser: cclib now parses MOPAC files
New attribute time for tracking coordinates in trajectories
New attribute metadata for miscellaneous data not in other attributes
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<div dir=3D"ltr"><div>On behalf of the cclib development team, we are pleas=
ed to announce the release of cclib 1.5, which is now available for downloa=
d from <a href=3D"http://cclib.github.io">http://cclib.github.io</a>. This =
is a major update to version 1.4.1 that includes new functionality and attr=
ibutes, as well as bug fixes and small improvements.</div><div><br></div><d=
iv>cclib is an open source library, written in Python, for parsing and inte=
rpreting the results of computational chemistry packages. It currently pars=
es output files from 13 different programs: ADF, DALTON, Firefly, GAMESS (U=
S), GAMESS-UK, Gaussian, Jaguar, Molpro, MOPAC, NWChem, ORCA, Psi and QChem=
.</div><div><br></div><div>Among other data, cclib extracts:</div><div><br>=
</div><div>=C2=A0 =C2=A0 * results of SCF, post-Hartree-Fock, TD-DFT and ot=
her calculations</div><div>=C2=A0 =C2=A0 * coordinates, energies and geomet=
ry optimization data</div><div>=C2=A0 =C2=A0 * information about atomic and=
molecular orbitals</div><div>=C2=A0 =C2=A0 * vibrational modes, excited st=
ates and transitions</div><div>=C2=A0 =C2=A0 * charges and electrostatic mo=
ments</div><div><br></div><div>(For a complete list see <a href=3D"http://c=
clib.github.io/data.html">http://cclib.github.io/data.html</a>).</div><div>=
<br></div><div>cclib also provides some calculation methods for interpretin=
g the electronic properties of molecules such as:</div><div><br></div><div>=
=C2=A0 =C2=A0 * Mulliken and Lowdin population analyses</div><div>=C2=A0 =
=C2=A0 * Overlap population analysis</div><div>=C2=A0 =C2=A0 * Mayer's =
bond orders</div><div><br></div><div>(For a complete list see <a href=3D"ht=
tp://cclib.github.io/methods.html">http://cclib.github.io/methods.html</a>)=
.</div><div><br></div><div>For information on how to use cclib, see</div><d=
iv>=C2=A0 =C2=A0 <a href=3D"http://cclib.github.io/tutorial.html">http://cc=
lib.github.io/tutorial.html</a></div><div><br></div><div>If you need help, =
find a bug, want new features or have any questions, please send an email t=
o our mailing list:</div><div>=C2=A0 =C2=A0 <a href=3D"https://lists.source=
forge.net/lists/listinfo/cclib-users">https://lists.sourceforge.net/lists/l=
istinfo/cclib-users</a></div><div><br></div><div>If your published work use=
s cclib, please support its development by citing the following article:</d=
iv><div>=C2=A0 =C2=A0 N. M. O'Boyle, A. L. Tenderholt, K. M. Langner, c=
clib: a library for package-independent computational chemistry algorithms,=
J. Comp. Chem. 29 (5), 839-845 (2008)</div><div>You can also specifically =
reference this version of cclib as:</div><div>=C2=A0 =C2=A0 Eric Berquist, =
Karol M. Langner, Noel M. O'Boyle, and Adam L. Tenderholt. Release of c=
clib version 1.5. 2016. <a href=3D"http://dx.doi.org/10.5281/zenodo.60670">=
http://dx.doi.org/10.5281/zenodo.60670</a></div><div><br></div><div>Regards=
,</div><div>The cclib development team</div><div><br></div><div>=E2=80=94=
=E2=80=94=E2=80=94</div><div><br></div><div>Summary of changes since last v=
ersion:</div><div>=C2=A0 =C2=A0 Support for reading and writing CJSON files=
</div><div>=C2=A0 =C2=A0 New parser: cclib now parses MOPAC files</div><div=
>=C2=A0 =C2=A0 New attribute time for tracking coordinates in trajectories<=
/div><div>=C2=A0 =C2=A0 New attribute metadata for miscellaneous data not i=
n other attributes=C2=A0</div></div>
--001a1140f60a52824d053ac0b914--
From owner-chemistry@ccl.net Tue Aug 23 23:12:01 2016
From: "Mins Hagh mhaghdadi2^-^yahoo.co.uk" <owner-chemistry++server.ccl.net>
To: CCL
Subject: CCL: Proper analysis
Message-Id: <-52354-160822094546-5250-4Tp7HZ5ilwgcBnFeeMA/3g++server.ccl.net>
X-Original-From: "Mins Hagh" <mhaghdadi2]=[yahoo.co.uk>
Date: Mon, 22 Aug 2016 09:45:44 -0400
Sent to CCL by: "Mins Hagh" [mhaghdadi2|yahoo.co.uk]
Dear everybody
Do you know what is proper analysis for asynchronous of concerted mechanism at Diels alder
reactions? How can calculate it?
Sincerely yours
Mina