Wentong Zhou

icon company UMass Lowell icon location Computational Chemist who loves algorithms and coding.

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GFN1 fails for PBC optimisation

Hi, Have you tried to use xTB-GFN 1 in CP2K package for periodic systems? It works for my systems. ________________________________ 发件人: gavinwinter ***@***.***> 发送时间: 2022年5月10日 16:35 收件人: grimme-lab/xtb ***@***.***> 抄送:...