4.7 Article

A basis-set error correction based on density-functional theory for strongly correlated molecular systems

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Physical

Density-Based Basis-Set Incompleteness Correction for GW Methods

Pierre-Francois Loos et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

Article Chemistry, Physical

Reference Energies for Double Excitations

Pierre-Francois Loos et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

Article Chemistry, Physical

Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs

Yann Garniron et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

Article Chemistry, Physical

A Density-Based Basis-Set Correction for Wave Function Theory

Pierre-Francois Loos et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)

Article Chemistry, Physical

Range-separated double-hybrid density-functional theory with coupled-cluster and random-phase approximations

Cairedine Kalai et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

Article Chemistry, Physical

Chemically accurate excitation energies with small basis sets

Emmanuel Giner et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

Article Physics, Multidisciplinary

Duality of Ring and Ladder Diagrams and Its Importance for Many-Electron Perturbation Theories

Andreas Irmler et al.

PHYSICAL REVIEW LETTERS (2019)

Article Chemistry, Physical

Multiconfigurational short-range density-functional theory for open-shell systems

Erik Donovan Hedegard et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

Article Chemistry, Physical

A general range-separated double-hybrid density-functional theory

Cairedine Kalai et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

Article Chemistry, Physical

Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes

Anthony Scemama et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

Article Chemistry, Physical

Deterministic Construction of Nodal Surfaces within Quantum Monte Carlo: The Case of FeS

Anthony Scemama et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

Article Chemistry, Physical

A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks

Pierre-Francois Loos et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

Review Chemistry, Multidisciplinary

Explicitly correlated local coupled-cluster methods using pair natural orbitals

Qianli Ma et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)

Review Chemistry, Multidisciplinary

Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems

Laura Gagliardi et al.

ACCOUNTS OF CHEMICAL RESEARCH (2017)

Article Chemistry, Physical

Fractional-charge and fractional-spin errors in range-separated density-functional theory

Bastien Mussard et al.

MOLECULAR PHYSICS (2017)

Article Chemistry, Physical

Explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12)

Yang Guo et al.

JOURNAL OF CHEMICAL PHYSICS (2017)

Article Chemistry, Physical

Perspective: Explicitly correlated electronic structure theory for complex systems

Andreas Grueneis et al.

JOURNAL OF CHEMICAL PHYSICS (2017)

Article Chemistry, Physical

Excited states using semistochastic heat-bath configuration interaction

Adam A. Holmes et al.

JOURNAL OF CHEMICAL PHYSICS (2017)

Article Chemistry, Physical

On-Top Pair Density as a Measure of Left-Right Correlation in Bond Breaking

Rebecca K. Carlson et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2017)

Article Chemistry, Physical

Basis convergence of range-separated density-functional theory

Odile Franck et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

Article Chemistry, Physical

Synergy between pair coupled cluster doubles and pair density functional theory

Alejandro J. Garza et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

Article Chemistry, Physical

Density matrix renormalization group with efficient dynamical electron correlation through range separation

Erik Donovan Hedegard et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

Article Chemistry, Physical

Range separated hybrids of pair coupled cluster doubles and density functionals

Alejandro J. Garza et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)

Article Chemistry, Physical

Multiconfiguration Pair-Density Functional Theory

Giovanni Li Manni et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)

Review Chemistry, Multidisciplinary

Explicitly Correlated R12/F12 Methods for Electronic Structure

Liguo Kong et al.

CHEMICAL REVIEWS (2012)

Review Chemistry, Multidisciplinary

Explicitly Correlated Electrons in Molecules

Christof Haettig et al.

CHEMICAL REVIEWS (2012)

Article Chemistry, Physical

An explicitly correlated Mukherjee's state specific coupled cluster method: development and pilot applications

Ondrej Demel et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Explicitly correlated wave functions: summary and perspective

Seiichiro Ten-no

THEORETICAL CHEMISTRY ACCOUNTS (2012)

Article Chemistry, Multidisciplinary

Explicitly correlated electronic structure theory from R12/F12 ansatze

Seiichiro Ten-no et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

Article Chemistry, Physical

SF-[2]R12: A spin-adapted explicitly correlated method applicable to arbitrary electronic states

Liguo Kong et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Explicitly correlated multireference configuration interaction: MRCI-F12

Toru Shiozaki et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Communication: Second-order multireference perturbation theory with explicit correlation: CASPT2-F12

Toru Shiozaki et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Chemistry, Physical

Is size-consistency possible with density functional approximations?

Andreas Savin

CHEMICAL PHYSICS (2009)

Article Chemistry, Physical

Universal perturbative explicitly correlated basis set incompleteness correction

Martin Torheyden et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Article Chemistry, Physical

Long-range-corrected hybrids including random phase approximation correlation

Benjamin G. Janesko et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Article Physics, Multidisciplinary

Adiabatic-Connection Fluctuation-Dissipation Density-Functional Theory Based on Range Separation

Julien Toulouse et al.

PHYSICAL REVIEW LETTERS (2009)

Article Chemistry, Physical

Intracule densities in the strong-interaction limit of density functional theory

Paola Gori-Giorgi et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

A simple F12 geminal correction in multi-reference perturbation theory

Seiichiro Ten-no

CHEMICAL PHYSICS LETTERS (2007)

Article Chemistry, Physical

On the universality of the long-/short-range separation in multiconfigurational density-functional theory

Emmanuel Fromager et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

Quintuple-zeta quality coupled-cluster correlation energies with triple-zeta basis sets

David P. Tew et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)

Article Materials Science, Multidisciplinary

Local-spin-density functional for multideterminant density functional theory

S Paziani et al.

PHYSICAL REVIEW B (2006)

Article Chemistry, Physical

A short-range correlation energy density functional with multi-determinantal reference

J Toulouse et al.

THEORETICAL CHEMISTRY ACCOUNTS (2005)

Article Chemistry, Physical

Approximate on-top pair density into one-body functions for CAS-DFT

R Takeda et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2004)

Article Chemistry, Physical

CAS-DFT based on odd-electron density and radical density

R Takeda et al.

CHEMICAL PHYSICS LETTERS (2002)

Article Chemistry, Physical

A density functional method for degenerate spin-multiplet components

VN Staroverov et al.

CHEMICAL PHYSICS LETTERS (2001)