Mulliken charge of atoms in mos2 monolayer is wrong

Matt W mattwa... at
Sat Jul 1 07:59:41 UTC 2017

It is fine to mix the basis sets from those two files (they are compatible)


On Saturday, July 1, 2017 at 4:51:11 AM UTC+1, Chanwoo Noh wrote:
> 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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