标题: 请教orca里面，dummy atom和ghost atom区别是啥？ [打印本页] 作者Author: 413 时间: 2024-1-2 11:10 标题: 请教orca里面，dummy atom和ghost atom区别是啥？ • Dummy atoms are defined in exactly the same way as any other atom, by using “DA" as the atomic
symbol.
• Ghost atoms are specified by adding “:" right after the symbol of the element (see 8.1.6).
手册是这么讲的，手册还写了ghost atom是为了抹掉电子和原子核的电荷，但保留相应的基组delete
the electrons and nuclear charges that come with certain atoms but retain the assigned basis set