[CP2K-user] [CP2K:21751] ADDED_MOS

[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

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Rubee Soni <rubee1702 at gmail.com>
Date: Monday, 18 August 2025 at 13:08
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:21750] ADDED_MOS
Dear users,

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

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