看来你已经利用Multiwfn的格点数据屏蔽功能得到只能分子间RDG等值面的格点数据了。把这个格点数据导出,然后按照手册3.100.1节末尾的说明来做(如下)。直接提供之前sign(lambda2)rho和现在的经过屏蔽的RDG的cub文件直接就可以显示出散点图 Special usage: If you already have cube files of the two functions to be studied (referred to as func1.cub and func2.cub, respectively) and you want to directly use the functions in postprocess menu (e.g. plotting scatter map, modifying values), you should follow these steps: Input the path of func1.cub after booting up Multiwfn, then enter main function 100 and select subfunction 1, then input 0,0 when selecting real space functions, then input the path of func2.cub, after that the grid data of the two cube files will be directly taken as function 1 and function 2. Notice that, of course, the grid setting of func1.cub and func2.cub must be exactly identical. |
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