OpenPath Version 1.4

Ajouté par Paul Fleurat-Lessard il y a plus de 6 ans

OpenPath 1.4 has been released.

Big changes:
- New methods for Hessian updates have been added. The following methods are now availables:
For inverse Hessian: BFGS, DFP, MS.
For Hessian: BFGS, DFP, MS, Bofill
- Some output files have been added to the examples directories. For the moment, only for the Prog='test' option....

Small changes:
- Added two flags: CalcEReac and CalcEProd. If .TRUE. Path will compute the energy of the reactant
(and/or Product) at the begining of the calculations. This is useful if you start from non optimized points.
- The "HesUpd" flag is replaced by "Hupdate"
- some code cleaning.
- Some utilities for the HCN toy system (in ~/examples/Test) have been improved.

It can be downloaded either with SVN or at