QMflows
Published in Zenodo (CERN European Organization for Nuclear Research) • Mar 1, 2020
NobleIDNI8P70W22R82S57
Authors:,,
Felipe Zapata
Lars Ridder
Johan Hidding
Abstract
Version 0.11.0 (17/11/2021) New Add support for reading CP2K MOs from unrestricted calculations. Add support for reading CP2K >=8.2 MOs. Add a template for (CP2K) cell optimizations: qmflows.cell_opt. Add a generic keyword for the CP2K GAL19 non-bonded forcefield. Add 6 new generic properties to qmf...
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