qcscine/utilities: Release 4.0.0
Changes: Improve GDIIS: numerical stability Improve BFGS: add automatic damping Improve EVF and Bofill: allows to select mode and follows mode independent of order Add periodic boundary conditions Add support for CP2K Improve Gaussian interface: allows to reuse SCF results as guesses in subsequent c...
Main Authors: | , , , , , , , , , , , , , , , , |
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Format: | Software |
Language: | English |
Published: |
ETH Zurich, Laboratory of Physical Chemistry
2021
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Subjects: | |
Online Access: | https://hdl.handle.net/20.500.11850/520729 https://doi.org/10.3929/ethz-b-000520729 |