ADDED_MOS

[Rubee Soni]

Dear users,

How to know the number of added molecular orbitals (ADDED_MOS), if I am using smear in my input for metal substrate. 

[Krack Matthias]

Hi

 

If you are uncertain, you can use ADDED_MOS -1 initially to select all available MOs. Later you can always reduce to a number of added Mos which is still safe.

 

Best

 

Matthias

 

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