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: | unknown |
Published: |
Zenodo
2021
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Subjects: | |
Online Access: | https://dx.doi.org/10.5281/zenodo.5782808 https://zenodo.org/record/5782808 |