Double-hybrid density functionals applied to a large set of INVEST systems: validating the (SOS1-)PBE-DH-INVEST expressions

2025/01/01 by Pablo Maíz-Pastor, Á. J. Pérez‐Jiménez, J. C. Sancho-Garcı́a · 1 voice
Biochemistry, Genetics and Molecular Biology · Physics and Astronomy · #Advanced Chemical Physics Studies #Protein Structure and Dynamics #Spectroscopy and Quantum Chemical Studies

paper · pdf · doi:10.1039/d5tc01799h

openalex publication_date 2025/01/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/17

Abstract

We thoroughly assess here the recently developed (SOS1-)PBE-DH-INVEST double-hybrid density functionals using the NAH159 dataset, in the search of a robuts and accurate method for S 1 –T 1 gaps.

Citations

• The ORCA quantum chemistry program package
• Leveraging the Bias-Variance Tradeoff in Quantum Chemistry for Accurate Negative Singlet-Triplet Gap Predictions: A Case for Double-Hybrid DFT

Discussions

• Issue 28 for @JMaterChem C is available now! Front cover: "Double-hybrid density functionals applied to a large set of INVEST systems: validating the (SOS1-)PBE-DH-INVEST expressions" by J. C. Sancho [bsky, 1 points, 0 comments]

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