A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn
T Lu - The Journal of Chemical Physics, 2024 - pubs.aip.org
Analysis of electron wavefunction is a key component of quantum chemistry investigations
and is indispensable for the practical research of many chemical problems. After more than …
and is indispensable for the practical research of many chemical problems. After more than …
From NWChem to NWChemEx: Evolving with the computational chemistry landscape
Since the advent of the first computers, chemists have been at the forefront of using
computers to understand and solve complex chemical problems. As the hardware and …
computers to understand and solve complex chemical problems. As the hardware and …
The versatility of the Cholesky decomposition in electronic structure theory
The resolution‐of‐the‐identity (RI) or density fitting (DF) approximation for the electron
repulsion integrals (ERIs) has become a standard component of accelerated and reduced …
repulsion integrals (ERIs) has become a standard component of accelerated and reduced …
How to VPT2: Accurate and intuitive simulations of CH stretching infrared spectra using VPT2+ K with large effective Hamiltonian resonance treatments
PR Franke, JF Stanton… - The Journal of Physical …, 2021 - ACS Publications
This article primarily discusses the utility of vibrational perturbation theory for the prediction
of X–H stretching vibrations with particular focus on the specific variant, second-order …
of X–H stretching vibrations with particular focus on the specific variant, second-order …
On the origin and nature of internal methyl rotation barriers: An information-theoretic approach study
K Wang, X He, C Rong, A Zhong, S Liu… - Theoretical Chemistry …, 2022 - Springer
Internal methyl rotation is a ubiquitous phenomenon in chemistry and could find ample
implications in other disciplines, where structure, reactivity, and function properties are …
implications in other disciplines, where structure, reactivity, and function properties are …
A perspective on sustainable computational chemistry software development and integration
The power of quantum chemistry to predict the ground and excited state properties of
complex chemical systems has driven the development of computational quantum chemistry …
complex chemical systems has driven the development of computational quantum chemistry …
Reference energies for intramolecular charge-transfer excitations
With the aim of completing our previous efforts devoted to local and Rydberg transitions in
organic compounds, we provide a series of highly accurate vertical transition energies for …
organic compounds, we provide a series of highly accurate vertical transition energies for …
Comparing Self-Consistent GW and Vertex-Corrected G0W0 (G0W0Γ) Accuracy for Molecular Ionization Potentials
We test the performance of self-consistent GW and several representative implementations
of vertex-corrected G 0 W 0 (G 0 W 0Γ). These approaches are tested on benchmark data …
of vertex-corrected G 0 W 0 (G 0 W 0Γ). These approaches are tested on benchmark data …
Heptazine, cyclazine, and related compounds: Chemically-accurate estimates of the inverted singlet–triplet gap
Molecules that violate Hund's rule and exhibit an inverted gap between the lowest singlet S1
and triplet T1 excited states have attracted considerable attention due to their potential …
and triplet T1 excited states have attracted considerable attention due to their potential …
The GW miracle in many-body perturbation theory for the ionization potential of molecules
We use the GW100 benchmark set to systematically judge the quality of several perturbation
theories against high-level quantum chemistry methods. First of all, we revisit the reference …
theories against high-level quantum chemistry methods. First of all, we revisit the reference …