r2scan-3c+orca

2025-04-12 02:22:29

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关于r2SCAN-3c优化二聚体时出现的问题 - 量子化学 (Quantum...

请教一下，用ORCA5.0.1版用最新的r2SCAN-3c优化一个含C,H,N,O的244个原子的二聚体，到第二步...
r2scan-3c优化过渡金属化合物出现的虚频值极大 - 量子化学...

尝试过消除虚频的各类方法了吗？另外对于r2SCAN-3c可以看ORCA 5.0.4发布 - 量子化学 (Quantum ...
求助如何使用r2SCAN-3c时为O原子的s,p轨道添加指数为0.08的弥散...

是说Multiwfn不支持生成给r2SCAN-3c加弥散函数的输入文件吧，要给r2SCAN-3c加弥散函数需要在orca输入文件...
...Investigation through the New Composite Method r2SCAN-3c...

All the DFT calculations were carried out with the ORCA program package (version 5.0.0) [63,64,65] in the gas phase. The complexation process between SM and its simulants and EtP[5] was also evaluated in o-xylene using the conductor-like polarizable continuum model (CPCM) [66,67]. ...