qcscine/utilities: Release 2.0.0 ...

Changes: Add support for internal coordinates Add interface to Gaussian Improve ORCA interface (and make compatible with ORCA 4.2.0) Add BFGS optimizer and G-DIIS convergence accelerator Improve Bofill transition state search algorithm Various bugfixes and improvements ...

Bibliographic Details
Main Authors: Bosia, Francesco, Brunken, Christoph, Grimmel, Stephanie A., Haag, Moritz P., Heuer, Michael A., Simm, Gregor N., Sobez, Jan-Grimo, Steiner, Miguel, Unsleber, Jan P., Vaucher, Alain C., Weymuth, Thomas, Reiher, Markus
Format: Article in Journal/Newspaper
Language:unknown
Published: Zenodo 2020
Subjects:
Orca
Online Access:https://dx.doi.org/10.5281/zenodo.3828692
https://zenodo.org/record/3828692
Description
Summary:Changes: Add support for internal coordinates Add interface to Gaussian Improve ORCA interface (and make compatible with ORCA 4.2.0) Add BFGS optimizer and G-DIIS convergence accelerator Improve Bofill transition state search algorithm Various bugfixes and improvements ...

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