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cp2k/tests/QS/regtest-dft-d3-lib-ref
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Exact
Johann Potot. 424e1d4d46
Jvp d3 library (#5346) 
Co-authored-by: Johann Pototschnig <j.pototschnig@hzdr.de>
2026-06-11 16:29:35 +02:00
..
b3lyp_dftd3_lib.inp Jvp d3 library (#5346) 2026-06-11 16:29:35 +02:00
blyp_dftd3_lib.inp Jvp d3 library (#5346) 2026-06-11 16:29:35 +02:00
bp86_dftd3_lib.inp Jvp d3 library (#5346) 2026-06-11 16:29:35 +02:00
pbe0_dftd3_lib.inp Jvp d3 library (#5346) 2026-06-11 16:29:35 +02:00
pbe_dftd3_lib.inp Jvp d3 library (#5346) 2026-06-11 16:29:35 +02:00
README.md Jvp d3 library (#5346) 2026-06-11 16:29:35 +02:00
TEST_FILES.toml Jvp d3 library (#5346) 2026-06-11 16:29:35 +02:00
tpss_dftd3_lib.inp Jvp d3 library (#5346) 2026-06-11 16:29:35 +02:00

README.md

DFT-D3 LIB Regression Tests

Purpose

Tests for DFT-D3 dispersion correction using the s-dftd3 library (D3_REFERENCE_CODE mode).

Description

Tests DFT-D3 (zero-damping) with s-dftd3 library instead of dftd3.dat file. Compare results with regtest-dft-d3-auto-ref tests.

Requirements

  • s_dftd3 library must be linked

Functionals Tested

  • BLYP, B3LYP, BP86, PBE, PBE0, TPSS

Reference

Compare with regtest-dft-d3-auto-ref for validation of LIB vs AUTO mode consistency.