Webinar 41: NEO method available in Q-Chem 5.3: Integrating electronic and nuclear quantum effects

Video Quick-links:

1:24 Outline
2:17 Motivation
3:59 Nuclear-Electron Orbital (NEO) Method
5:20 NEO-HR (Hartree -Fock)
6:31 Benchmark for NEO Ground State Methods
10:10 Multicomponent DFT
12:37 Overview of EPC Functionals
18:19 Transferable across Electronic Functionals
19:06 NEO Geometry Optimization
21:58 Excited States: NEO-TDDFT
25:18 NEO-TDDFT: Electronic Excitation
27:10 NEO-TDDFT: Proton Vibrational Excitation
31:21 Nuclear Basis Set
34:25 NEO Features in QC5.3
38:27 Future NEO Features in Q-Chem
40:58 Acknowledgement
42:00 Q&A

Presentation by Zhen (Coraline) Tao of Yale University

The nuclear-electronic orbital (NEO) approach treats all electrons and specified nuclei, typically hydrogen nuclei, quantum mechanically. This approach can describe nuclear quantum effects such as zero-point energy, nuclear density delocalization, anharmonicity, and vibronic excitations with molecular orbital and density functional theory (DFT) methods. In addition to describing these nuclear quantum effects, the NEO method avoids the Born-Oppenheimer separation between the electrons and quantum nuclei. In this webinar, I will introduce the following methods implemented by Dr. Fabijan Pavošević and myself, which will be available in Q-Chem 5.3: NEO Hartree-Fock (HF), NEO-DFT, NEO excited state methods within linear response theory, such as time-dependent HF and DFT (NEO-TDHF and NEO-TDDFT), and NEO ground state geometry optimizations.1I will also discuss ongoing and future developments within the NEO framework that are being implemented in Q-Chem by the Hammes-Schiffer group.

1F. Pavošević, T. Culpitt and S. Hammes-Schiffer, Chem. Rev. 120, 4222 (2020).