Dear developers and users,
I am a new user of Pyxaid. Recently I ran some examples in the Pyxaid package and I have a qestion about the NACs in Tut3.1. Here the example system contains only 2 atoms, C and H. When do NACs calculations, one just need to consider the direction along the C-H bond direction. If there are many atoms in a system, here we say 5 atom for example, how could we consider the NACs calculation? There must be 3 directions for per atoms (x,y,z) to be considered and interactions with other 4 atoms. How to set the input for scf inputfile for this?
Thanks in advance!
Shudong
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Dear developers and users,
I am a new user of Pyxaid. Recently I ran some examples in the Pyxaid package and I have a qestion about the NACs in Tut3.1. Here the example system contains only 2 atoms, C and H. When do NACs calculations, one just need to consider the direction along the C-H bond direction. If there are many atoms in a system, here we say 5 atom for example, how could we consider the NACs calculation? There must be 3 directions for per atoms (x,y,z) to be considered and interactions with other 4 atoms. How to set the input for scf inputfile for this?
Thanks in advance!
Shudong