Cover Image

A low-cost four-component relativistic equation of motion coupled cluster method based on frozen natural spinors: Theory, Implementation and Benchmark

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Surjuse, Kshitijkumar, Chamoli, Somesh, Nayak, Malaya K., Dutta, Achintya Kumar
Format:	Preprint
Published:	2022
Subjects:	Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Frozen natural spinors for Cholesky decomposition based two-component relativistic coupled cluster method
by: Chamoli, Somesh, et al.
Published: (2024)

Analytic Calculation of Transition dipole moment using four-component relativistic equation-of-motion coupled-cluster expectation value approach
by: Mukhopadhyay, Tamoghna, et al.
Published: (2023)

Relativistic unitary coupled cluster method for ground-state molecular properties
by: Majee, Kamal, et al.
Published: (2025)

A Reduced Cost Two-component Relativistic Equation-of-Motion Coupled Cluster Method for Ionization Potential
by: Chamoli, Somesh, et al.
Published: (2025)

A low-cost four-component relativistic coupled cluster linear response theory based on perturbation sensitive natural spinors
by: Chakraborty, Sudipta, et al.
Published: (2025)

A reduced cost equation of motion coupled cluster method for excited states based on state-specific natural orbitals: Theory, Implementation, Benchmark
by: Manna, Amrita, et al.
Published: (2025)

A reduced-cost two-component relativistic equation-of-motion coupled cluster method for the double electron attachment problem
by: Mandal, Sujan, et al.
Published: (2026)

Reduced-cost Relativistic Equation-of-Motion Coupled Cluster Method based on Frozen Natural Spinors: A State-Specific Approach
by: Mukhopadhyay, Tamoghna, et al.
Published: (2025)

Relativistic Exact-Two-Component Core-Valence-Separated Algebraic Diagrammatic Construction Theory For Near L-edge X-ray Absorption Spectra
by: Chamoli, Somesh, et al.
Published: (2026)

A relativistic third-order algebraic diagrammatic construction theory for electron detachment, attachment and excitation problems
by: Chakraborty, Sudipta, et al.
Published: (2024)

Physics-Driven Construction of Compact Primitive Gaussian Density Fitting Basis Sets
by: Surjuse, Kshitijkumar A., et al.
Published: (2025)

SAP-X2C: Optimally-Simple Two-Component Relativistic Hamiltonian With Size-Intensive Picture Change
by: Surjuse, Kshitijkumar A., et al.
Published: (2026)

Two-component relativistic equation-of-motion coupled cluster for electron ionization
by: Yuwono, Stephen H., et al.
Published: (2024)

A Reduced Cost Four-Component Relativistic Unitary Coupled Cluster Method for Molecules
by: Majee, Kamal, et al.
Published: (2024)

A perturbative triples correction to relativistic Quadratic Unitary Coupled Cluster Method: Theory, Implementation and Benchmarking
by: Majee, Kamal, et al.
Published: (2025)

A reduced-cost third-order algebraic diagrammatic construction based on state-specific frozen natural orbitals: Application to the electron-attachment problem
by: Mukhopadhyay, Tamoghna, et al.
Published: (2025)

A Third-Order Relativistic Algebraic Diagrammatic Construction Method for Double Ionization Potentials: Theory, Implementation, and Benchmark
by: Mandal, Sujan, et al.
Published: (2025)

Spin-free exact two-component linear response coupled cluster theory for estimation of frequency-dependent second-order property
by: Chakraborty, Sudipta, et al.
Published: (2024)

Relativistic coupled cluster with completely renormalized and perturbative triples corrections
by: Yuwono, Stephen H., et al.
Published: (2024)

Comment on "Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets"
by: Surjuse, Kshitijkumar A., et al.
Published: (2026)

Slimmer Geminals For Accurate F12 Electronic Structure Models
by: Powell, Samuel R., et al.
Published: (2025)

Relativistic equation-of-motion coupled-cluster theory analysis of black-body radiation shift in the clock transition of Zn I
by: Chamoli, Somesh, et al.
Published: (2023)

A Perturbative Super-CI Approach for orbital optimization in Two-Component relativistic CASSCF
by: Guo, Yang, et al.
Published: (2026)

An assessment of frozen natural orbitals and band gaps using equation of motion coupled cluster theory: a case study on polyacene and trans-polyacetylene
by: Windom, Zachary W., et al.
Published: (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
by: Chakraborty, Sudipta, et al.
Published: (2026)

On the rank-reduced relativistic coupled cluster method
by: Oleynichenko, Alexander V., et al.
Published: (2025)

A new computational framework for spinor-based relativistic exact two-component calculations using contracted basis functions
by: Zhang, Chaoqun, et al.
Published: (2024)

Rank-reduced equation-of-motion coupled cluster formalism with full inclusion of triple excitations
by: Michalak, Piotr, et al.
Published: (2025)

Analytic gradients for equation-of-motion coupled cluster with single, double, and perturbative triple excitations
by: Zhao, Tingting, et al.
Published: (2024)

A comprehensive theory for relativistic polaritonic chemistry: a four components ab initio treatment of molecular systems coupled to quantum fields
by: Thiam, Guillaume, et al.
Published: (2024)

Exploring the exact limits of the real-time equation-of-motion coupled cluster cumulant Green's functions
by: Peng, Bo, et al.
Published: (2024)

A Low Cost Relativistic Algebraic Diagrammatic Construction Method Based on Cholesky Decomposition and Frozen Natural Spinors for Electronic Ionization, Attachment and Excitation Energy Problem
by: Chakraborty, Sudipta, et al.
Published: (2025)

Rank-reduced equation-of-motion coupled cluster triples: an accurate and affordable way of calculating electronic excitation energies
by: Michalak, Piotr, et al.
Published: (2024)

DMRG-tailored coupled cluster method in the 4c-relativistic domain: General implementation and application to the NUHFI and NUF$_3$ molecules
by: Višňák, Jakub, et al.
Published: (2024)

Equation-of-motion internally contracted multireference unitary coupled-cluster theory
by: Li, Shuhang, et al.
Published: (2025)

Electron Attachment Induced Shape Resonances in AT Base Pairs
by: Arora, Sneha, et al.
Published: (2026)

Ab initio treatment of molecular Coster-Kronig decay using complex-scaled equation-of-motion coupled-cluster theory
by: Drennhaus, Jan Philipp, et al.
Published: (2024)

Double Ionization Potential Equation-of-Motion Coupled-Cluster Approach with Full Inclusion of 4-Hole-2-Particle Excitations and Three-Body Clusters
by: Gururangan, Karthik, et al.
Published: (2024)

The Effect of Aqueous Medium on Nucleobase Shape Resonances: Insights from Microsolvation
by: Narayanan, Jishnu, et al.
Published: (2025)

An "ultimate" coupled cluster method based entirely on $T_2$
by: Windom, Zachary W., et al.
Published: (2024)