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Name Size Revision Age Author Comment
  doc 9 over 6 years Paul Fleurat-Lessard Documentation has been improved in Mini_help, a...
  examples 12 over 5 years Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
  src 12 over 5 years Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
  utils 8 over 6 years Paul Fleurat-Lessard Siesta is working, and I have added one example...
COPYING 33.7 kB 12 over 5 years Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
COPYRIGHT 1.5 kB 12 over 5 years Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Mini_help.pdf 24 Bytes 1 almost 8 years Paul Fleurat-Lessard Initial Import

Latest revisions

# Date Author Comment
12 03/05/2014 09:13 pm Paul Fleurat-Lessard

v1.50 at last ! Unused files deleted. Licence is now clearly AGPL
(GNU Affero General Public License)

11 09/23/2013 11:36 am Paul Fleurat-Lessard

Some bugs corrected.

10 06/25/2013 10:52 am Paul Fleurat-Lessard

Periodic calculations are now handled for Siesta, Mopac and Gaussian.
Some bugs have also been corrected.

9 03/19/2013 03:46 pm Paul Fleurat-Lessard

Documentation has been improved in Mini_help, as well as in Path.f90.
A bug corrected in geometry optimization for cartesian coordinates.

8 02/28/2013 01:30 pm Paul Fleurat-Lessard

Siesta is working, and I have added one example for it.
The main update here is that geometrical changes can now be monitored directly
in Opt'n Path using AnaGeom and GeomFile. See Manual with Path.exe -help

7 02/27/2013 01:39 pm Paul Fleurat-Lessard

Another intermediate upgrade. AnaPath is being integrated into Opt'n Path directly.

6 02/25/2013 08:30 pm Paul Fleurat-Lessard

Last part of Siesta input reading is done. Siesta should now workd fully.

5 02/25/2013 06:00 pm Paul Fleurat-Lessard

This is an intermediate update (kind of v1.47-v1.48) with an experimental support of Siesta.
On top of this, I have cleaned some routines: Read_geom.f90 and ReadInput.f90 are 'interface' routines
that call the right subroutine (ReadGeom_cart, ReadGeom_turbomole, ReadInput_gaussian, ...) depending on the...

4 11/16/2012 04:26 pm Paul Fleurat-Lessard

Cosmetic changes.

3 11/16/2012 04:23 pm Paul Fleurat-Lessard

A new analytical PES has been added: LEPS
Some minor corrections in a few files.

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