[CP2K-user] [CP2K:20811] Configuration Interaction Singles in CP2K?

[Jürg Hutter]

Hi

yes, if you run a HF calculation with &PROPERTIES / TDDFPT you get a CIS calculation.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Michela Benazzi <bnzmichela at gmail.com>
Sent: Thursday, October 24, 2024 4:34 PM
To: cp2k
Subject: [CP2K:20810] Configuration Interaction Singles in CP2K?

Hello everyone,

as the title states, I was wondering if you have any suggestions for evaluating CIS (https://manual.q-chem.com/5.2/Ch7.S2.SS1.html) in CP2K.

Thank you :)

Michela

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