Forces for Reduced Excitation Space TDDFPT

[T deJ]

Dear CP2K Community,

In the latest CP2K branch, the Reduced Excitation Space (RES) method has been implemented for TDDFPT. This is a great method to deal with intruding solvent-solute CT excitations, thank you! Unfortunately, the gradients have not yet been implemented for TDDFPT/RES. Is this planned for a future release or will it remain for excitation energies only?

Best regards,

Tjeerd de Jong

[Jürg Hutter]

The RES method for TDDFPT works currently for orbital energy windows.
Planned are : Orbital selection for localized orbitals
Forces
Both of these are high on my list but have to wait until my current project is finished.

best
JH

________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of T deJ <t.f....@gmail.com>
Sent: Monday, May 4, 2026 5:16 PM
To: cp2k
Subject: [CP2K:22217] Forces for Reduced Excitation Space TDDFPT

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