Copertina

NMR Chemical Shift Computations at Second-Order Møller-Plesset Perturbation Theory Using Gauge-Including Atomic Orbitals and Cholesky-Decomposed Two-Electron Integrals

Fuente: arXiv

Salvato in:

Dettagli Bibliografici
Autori principali:	Burger, Sophia, Lipparini, Filippo, Gauss, Jürgen, Stopkowicz, Stella
Natura:	Preprint
Pubblicazione:	2021
Soggetti:	Chemical Physics
Accesso online:	Acceder al recurso
Tags:	Aggiungi Tag Nessun Tag, puoi essere il primo ad aggiungerne!!

Documenti analoghi

Cholesky Decomposition and the Second-Derivative Two-Electron Integrals Required for the Computation of Magnetizabilities using Gauge-Including Atomic Orbitals
di: Burger, Sophia, et al.
Pubblicazione: (2024)

Analytic Computation of Vibrational Circular Dichroism Spectra Using Second-Order Møller-Plesset Perturbation Theory
di: Shumberger, Brendan M., et al.
Pubblicazione: (2025)

Simulation of Vibrational Circular Dichroism Spectra Using Second-Order Møller-Plesset Perturbation Theory and Configuration Interaction Doubles
di: Shumberger, Brendan M., et al.
Pubblicazione: (2024)

A novel implementation of CCSD analytic gradients using Cholesky decomposition of the two-electron integrals and Abelian point-group symmetry
di: Melega, Luca, et al.
Pubblicazione: (2025)

Cholesky decomposition in spin-free Dirac-Coulomb coupled-cluster calculations
di: Uhlířová, Tereza, et al.
Pubblicazione: (2024)

Finite-Field Cholesky Decomposed Coupled-Cluster Techniques (ff-CD-CC): Theory and Application to Pressure Broadening of Mg by a He Atmosphere and a Strong Magnetic Field
di: Blaschke, Simon, et al.
Pubblicazione: (2024)

Using Matrix-Free Tensor-Network Optimizations to Construct a Reduced-Scaling and Robust Second-Order Møller-Plesset Theory
di: Pierce, Karl, et al.
Pubblicazione: (2025)

Strong coupling Møller-Plesset perturbation theory
di: Moutaoukal, Yassir El, et al.
Pubblicazione: (2025)

Polaritonic Coupled Cluster Theory for Unpolarized Cavities Exploiting Point Group Symmetry
di: Monzel, Laurenz, et al.
Pubblicazione: (2025)

Constrained nuclear-electronic orbital second-order Moller-Plesset perturbation theory
di: Tucker, Gabrielle B., et al.
Pubblicazione: (2026)

The Møller-Plesset Adiabatic Connection at Large Coupling Strengths for Open-shell Systems
di: Daas, Kimberly J., et al.
Pubblicazione: (2024)

Reduction of finite-size effects for second-order Møller-Plesset perturbation theory with singularity subtraction
di: Quiton, Stephen Jon, et al.
Pubblicazione: (2026)

Primordial Perturbations Including Second-Order Derivatives of the Inflationary Potential
di: Custodio, Paulo, et al.
Pubblicazione: (2024)

Diagrams and symmetry in polaritonic coupled cluster theory
di: Monzel, Laurenz, et al.
Pubblicazione: (2024)

A Length-Gauge Origin-Invariant Approach to Vibrational Circular Dichroism Spectra without Gauge-Including Atomic Orbitals
di: Shumberger, Brendan M., et al.
Pubblicazione: (2026)

Variational Lang-Firsov approach plus Møller-Plesset perturbation theory with applications to ab initio polariton chemistry
di: Cui, Zhi-Hao, et al.
Pubblicazione: (2023)

Chemical Potentials and the One-Electron Hamiltonian of the Second-Order Perturbation Theory from the Functional Derivative Approach
di: Li, Jiachen, et al.
Pubblicazione: (2024)

Exploitation of complex Abelian point groups in quantum-chemical calculations
di: Kitsaras, Marios-Petros, et al.
Pubblicazione: (2026)

MBE-CASSCF Approach for the Accurate Treatment of Large Active Spaces
di: Greiner, Jonas, et al.
Pubblicazione: (2024)

Efficient Implementation of Relativistic Coupled Cluster Linear Response Theory in Combination with Perturbation Sensitive Natural Spinors and Cholesky Decomposition Treatment of Two-electron Integrals
di: Chakraborty, Sudipta, et al.
Pubblicazione: (2026)

Assessment of random-phase approximation and second order Møller-Plesset perturbation theory for many-body interactions in solid ethane, ethylene, and acetylene
di: Pham, Khanh Ngoc, et al.
Pubblicazione: (2024)

Heptazine, Cyclazine, and Related Compounds: Chemically-Accurate Estimates of the Inverted Singlet-Triplet Gap
di: Loos, Pierre-François, et al.
Pubblicazione: (2023)

Variational Properties of Decomposable Functions. Part II: Strong Second-Order Theory
di: Ouyang, Wenqing, et al.
Pubblicazione: (2023)

Shifted CholeskyQR for sparse matrices
di: Guan, Haoran, et al.
Pubblicazione: (2024)

Unitary Coupled-Cluster theory for the treatment of molecules in strong magnetic fields
di: Grazioli, Laura, et al.
Pubblicazione: (2025)

The approximate Coupled-Cluster methods CC2 and CC3 in a finite magnetic field
di: Kitsaras, Marios-Petros, et al.
Pubblicazione: (2023)

Prediction of the inner-shell contribution to the correlation energy through DLPNO-CEPA/1 and Scaled same-spin second order Møller-Plesset perturbation theory
di: Sánchez, Hernán R.
Pubblicazione: (2019)

An improved Shifted CholeskyQR based on columns
di: Fan, Yuwei, et al.
Pubblicazione: (2024)

Machine Learning‐Assisted Second‐Order Perturbation Theory for Chemical Potential Correction Toward Hubbard U Determination
di: Mingzi Sun, et al.
Pubblicazione: (2025)

Towards an Efficient Shifted Cholesky QR for Applications in Model Order Reduction using pyMOR
di: Bindhak, Maximilian, et al.
Pubblicazione: (2025)

Perturbation Theory for Second Order Elliptic Operators with BMO Antisymmetric Part
di: Dindoš, Martin, et al.
Pubblicazione: (2022)

Quantum Field Theory of Black Hole Perturbations with Backreaction V. Beyond Second Order Perturbations
di: Neuser, Jonas, et al.
Pubblicazione: (2026)

Crystal Orbital Guided Iteration to Atomic Orbitals: A Pathway to Chemically Adaptive Atomic Orbitals from DFT
di: Oliphant, Emily, et al.
Pubblicazione: (2025)

Integral Transforms for Finite Gauge Theory
di: Van Dyke, Jackson
Pubblicazione: (2023)

Benchmarking Vibrational Second‐Order Perturbation Theory Computations of Dipole Moments and Their Correlation With Electronic Density Errors Using Density Functional Theory
di: Dylan Fowler, et al.
Pubblicazione: (2025)

Consistent Second-Order Treatment of Spin-Orbit Coupling and Dynamic Correlation in Quasidegenerate N-Electron Valence Perturbation Theory
di: Majumder, Rajat, et al.
Pubblicazione: (2024)

Aplicación de las teorías de funcionales de densidad y de Møller- Plesset de segundo orden en el estudio de acetilación de alcoholes
di: Silvana Claudia Caglieri
Pubblicazione: (2019)

Solvation Lies Within: Simulating Condensed-Phase Properties from Local Electronic Structures
di: Schaltz, Kasper F., et al.
Pubblicazione: (2026)

Equation-of-motion coupled-cluster variants in combination with perturbative triples corrections in strong magnetic fields
di: Kitsaras, Marios-Petros, et al.
Pubblicazione: (2025)

A Computational Study of the NMR Chemical Shifts of Polynitropyrazoles
di: Arturo Alcorta, et al.
Pubblicazione: (2025)