Latest changes
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| Latest revision: 1026 | |||||
|---|---|---|---|---|---|
| 05/02/2021 | kinetics module improved and bugs corrected | ||||
| 04/07/2021 | in tors.sh do not consider rotation about bonds that belong to a ring | ||||
| 03/16/2021 | mopac calculator updated to ase3.21.1 | ||||
| 03/14/2021 | Bugfixes | ||||
| 02/15/2021 | 2021 release. Revision 1007--> qcore high-level calcs available | ||||
| 10/20/2020 | linked_paths in python and 1D rotors in rrkm | ||||
| 10/18/2020 | bug fix in linked_paths.sh | ||||
| 10/14/2020 | tutorial updated and bug fixes in DVV.py | ||||
| 10/05/2020 | Density matrix read in freq calc (MOPAC) and new xtb parameters for better convergence | ||||
| 07/15/2020 | Implemented interface with Entos Qcore | ||||
| 04/21/2020 | Implemented ExtForce and fixed some bugs | ||||
| 01/28/2020 | Simplified adjacency matrix from XYZ | ||||
| 01/21/2020 | 2020 version | ||||
| 12/02/2019 | Bug in FINAL.sh | ||||
| 11/22/2019 | Maximum number of paths set to 50 (in bbfs.f90). | ||||
| 11/16/2019 | Check of input structure in amk.sh. Fragmented molecules are no longer valid. | ||||
| 09/16/2019 | pdfs are now also generated in FINAL_HL | ||||
| 07/09/2019 | if name of working dir is too long, name--->wrkdir | ||||
| 06/30/2019 | amk acronym replaces old tsscds acronym | ||||
| 04/18/2019 | MIT license | ||||
| 04/17/2019 | The label of the starting min in the kmc simulations is in tsdirll/KMC/starting_minimum | ||||
| 04/15/2019 | A bug in get_energy_g09_MP2.sh was corrected | ||||
| 04/01/2019 | threads=1 has been added to the input files in the examples folder. The use of this keyword is highly recommented to avoid multhreading in MOPAC calculations for much better performance | ||||
| 03/01/2019 | A bug in the kmc.f90 source file was corrected | ||||
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