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 ...
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...
我正在尝试高斯和orca联用，想用r2SCAN-3c 方法，同时用RIJ加速 我在orca.sh里面的相关设置是：level...
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...
提交任务后会生成.err和.log文件，不过 ...err有报错没有关系，只要.out是normal termination ...
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]. ...