qcscine/readuct: Release 4.0.0

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Creator
Brunken, Christoph
Csizi, Katja-Sophia
Grimmel, Stephanie A.
Gugler, Stefancc
Sobez, Jan-Grimocc
Steiner, Miguelcc
Türtscher, Paulcc
Unsleber, Jan Patrickcc
Vaucher, Alain C.
Weymuth, Thomascc
Reiher, Markuscc
Vaucher, Alain C.
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Date
2022-06-23
Type
    Software
Rights / license
BSD 3-Clause License
Abstract
Changes: Add 2nd Newton trajectory scan algorithm (NT2) Update automatic TS mode picking to respect frequencies to some degree Deprecate BondOrderTask and allow bond order calculation in SinglePointTask Add option for spin propensity check Add option to optimize periodic boundaries in geometry opti Show more
Permanent link
https://doi.org/10.3929/ethz-b-000554329
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Publisher
ETH Zurich
Organisational unit
03736 - Reiher, Markus / Reiher, Markus  
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