Mulliken charge of atoms in mos2 monolayer is wrong

Chanwoo Noh eric... at gmail.com
Sat Jul 1 05:51:10 CEST 2017


Dear Matt W,

I really appreciate your suggestion and comment.
As you suggest, I calculated again with TZV basis sets.
The BASIS_MOLOPT_UCL file only contains the TZVP basis for Mo atoms, so I 
used the Mo TZVP-SR(short range) basis in BASIS_MOLOPT_UCL file, and S TZVP 
basis in BASIS_MOLOPT file.
Is it ok to use data in both files at the same time?
If it is right, when using TZVP basis, the absolute value of Mulliken 
charges are decreased, but their signs are still opposite.
As you said, I should check other properties such as band gap and geometry.
I attach the input and output data for calculation using TZVP basis.
I thank for your comment again.

Chanwoo
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