From owner-chemistry@ccl.net Tue Aug 23 13:46:01 2016 From: "Adam Tenderholt atenderholt#%#gmail.com" To: CCL Subject: CCL:G: cclib v1.5 released Message-Id: <-52353-160823134506-2179-GNor3OvCB0AJzpnE4p0KDw+/-server.ccl.net> X-Original-From: Adam Tenderholt Content-Type: multipart/alternative; boundary=001a1140f60a52824d053ac0b914 Date: Tue, 23 Aug 2016 17:44:50 +0000 MIME-Version: 1.0 Sent to CCL by: Adam Tenderholt [atenderholt.(-).gmail.com] --001a1140f60a52824d053ac0b914 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable 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 --001a1140f60a52824d053ac0b914 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
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 http://cclib.github.io. 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.

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= .

Among other data, cclib extracts:

=
=C2=A0 =C2=A0 * results of SCF, post-Hartree-Fock, TD-DFT and ot= her calculations
=C2=A0 =C2=A0 * coordinates, energies and geomet= ry optimization data
=C2=A0 =C2=A0 * information about atomic and= molecular orbitals
=C2=A0 =C2=A0 * vibrational modes, excited st= ates and transitions
=C2=A0 =C2=A0 * charges and electrostatic mo= ments

(For a complete list see http://cclib.github.io/data.html).
=
cclib also provides some calculation methods for interpretin= g the electronic properties of molecules such as:

= =C2=A0 =C2=A0 * Mulliken and Lowdin population analyses
=C2=A0 = =C2=A0 * Overlap population analysis
=C2=A0 =C2=A0 * Mayer's = bond orders

(For a complete list see http://cclib.github.io/methods.html)= .

For information on how to use cclib, see
=C2=A0 =C2=A0 http://cc= lib.github.io/tutorial.html

If you need help, = find a bug, want new features or have any questions, please send an email t= o our mailing list:
=C2=A0 =C2=A0 https://lists.sourceforge.net/lists/l= istinfo/cclib-users

If your published work use= s cclib, please support its development by citing the following article:
=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)
You can also specifically = reference this version of cclib as:
=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. = 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 v= ersion:
=C2=A0 =C2=A0 Support for reading and writing CJSON files=
=C2=A0 =C2=A0 New parser: cclib now parses MOPAC files
=C2=A0 =C2=A0 New attribute time for tracking coordinates in trajectories<= /div>
=C2=A0 =C2=A0 New attribute metadata for miscellaneous data not i= n other attributes=C2=A0
--001a1140f60a52824d053ac0b914-- From owner-chemistry@ccl.net Tue Aug 23 23:12:01 2016 From: "Mins Hagh mhaghdadi2^-^yahoo.co.uk" To: CCL Subject: CCL: Proper analysis Message-Id: <-52354-160822094546-5250-4Tp7HZ5ilwgcBnFeeMA/3g++server.ccl.net> X-Original-From: "Mins Hagh" 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