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: | Other/Unknown Material
|
Language: | unknown |
Published: |
Zenodo
2020
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Subjects: |
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Online Access: | https://doi.org/10.5281/zenodo.3828692
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