标题: How to compute the grid around a molecule ? [打印本页] 作者Author: maximos 时间: 2021-11-10 06:05 标题: How to compute the grid around a molecule ? 本帖最后由 maximos 于 2021-11-10 20:30 编辑
Hi,
I would like to understand how the grid around an organic molecule calculated from the cartesian coordinates of the molecule?For example , how does Multiwfn program calculate the grid for a molecule ? 作者Author: sobereva 时间: 2021-11-10 21:25
I don’t know what program you are using and why you need to define the grid.
Regarding Multiwfn, Multiwfn provides very flexible ways to define grid, see Section 3.6 of Multiwfn manual. If you select option e.g. "High quality grid", Multiwfn will first determine the atoms having maximal/minimal X/Y/Z coordinate, and then extend certain distance (e.g. 6 Bohr in main function 5) around this 3D rectangle area to define the 3D spatial range used for calculating grid data, the grid points are evenly distributed within this region.