Explicitly correlated internally contracted multireference coupled-cluster singles and doubles theory: ic-MRCCSD(F12∗)

No abstract is available for this paper.

• Publication year

  2013

• Venue

  Chemical Physics Letters

• Publication date

  2013-04-05

• Fields of study

  Physics, Chemistry

• Identifiers
  DOI 10.1016/J.CPLETT.2012.12.052
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar

• No claims are published for this paper.

• No concepts are published for this paper.

• A universal explicit electron correlation correction applied to Mukherjee’s multi-reference perturbation theory

  2012cited by this paper
• Communication: Restoring full size extensivity in internally contracted multireference coupled cluster theory.

  2012cited by this paper
• Explicitly correlated electrons in molecules.

  2012cited by this paper
• Multiconfiguration self-consistent field and multireference configuration interaction methods and applications.

  2012cited by this paper
• An explicitly correlated Mukherjee's state specific coupled cluster method: development and pilot applications.

  2012cited by this paper
• Multireference nature of chemistry: the coupled-cluster view.

  2012cited by this paper
• Perturbative treatment of triple excitations in internally contracted multireference coupled cluster theory.

  2012cited by this paper
• A sequential transformation approach to the internally contracted multireference coupled cluster method.

  2012cited by this paper
• Pilot applications of internally contracted multireference coupled cluster theory, and how to choose the cluster operator properly.

  2011cited by this paper
• Explicitly correlated multireference configuration interaction: MRCI-F12.

  2011cited by this paper
• An orbital-invariant internally contracted multireference coupled cluster approach.

  2011cited by this paper
• Explicitly correlated coupled-cluster theory using cusp conditions. II. Treatment of connected triple excitations.

  2010cited by this paper
• Perturbative correction for the basis set incompleteness error of complete-active-space self-consistent field.

  2010cited by this paper
• Communications: Accurate and efficient approximations to explicitly correlated coupled-cluster singles and doubles, CCSD-F12.

  2010cited by this paper
• Communication: Second-order multireference perturbation theory with explicit correlation: CASPT2-F12.

  2010cited by this paper
• Explicitly correlated coupled-cluster theory using cusp conditions. I. Perturbation analysis of coupled-cluster singles and doubles (CCSD-F12).

  2010cited by this paper
• Explicitly correlated connected triple excitations in coupled-cluster theory.

  2009cited by this paper
• Response properties with explicitly correlated coupled-cluster methods using a Slater-type correlation factor and cusp conditions.

  2009cited by this paper
• A modified ansatz for explicitly correlated coupled-cluster wave functions that is suitable for response theory.

  2009cited by this paper
• A diagonal orbital-invariant explicitly-correlated coupled-cluster method

  2008cited by this paper
• Systematically convergent basis sets for explicitly correlated wavefunctions: the atoms H, He, B-Ne, and Al-Ar.

  2008cited by this paper
• Optimized auxiliary basis sets for explicitly correlated methods.

  2008cited by this paper
• A simple F12 geminal correction in multi-reference perturbation theory

  2007cited by this paper
• A simple and efficient CCSD(T)-F12 approximation.

  2007cited by this paper
• Dalton, a molecular electronic structure program

  2005cited by this paper
• New correlation factors for explicitly correlated electronic wave functions.

  2005cited by this paper
• An explicitly correlated second order Møller-Plesset theory using a frozen Gaussian geminal.

  2004cited by this paper
• Initiation of explicitly correlated Slater-type geminal theory

  2004cited by this paper
• Accurately solving the electronic Schrödinger equation of atoms and molecules using explicitly correlated (r12-)MR-CI: the ground state potential energy curve of N2

  1998cited by this paper
• Normal order and extended Wick theorem for a multiconfiguration reference wave function

  1997cited by this paper
• A formulation of multiple-reference CI with terms linear in the interelectronic distances

  1993cited by this paper
• CC-R12, a correlation cusp corrected coupled-cluster method with a pilot application to the Be2 potential curve

  1992cited by this paper
• Second-order perturbation theory with a complete active space self-consistent field reference function

  1992cited by this paper
• CID and CEPA calculations with linear r12 terms

  1991cited by this paper
• Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. I. General theory

  1991cited by this paper
• The averaged coupled-pair functional (ACPF): A size-extensive modification of MR CI(SD)

  1988cited by this paper
• Møller-plesset calculations taking care of the correlation CUSP

  1987cited by this paper
• Geometry and singlet−triplet energy gap in methylene: a critical review of experimental and theoretical determinations

  1985cited by this paper
• r12-Dependent terms in the wave function as closed sums of partial wave amplitudes for large l

  1985cited by this paper
• The self‐consistent electron pairs method for multiconfiguration reference state functions

  1982cited by this paper
• Coupled-cluster method for multideterminantal reference states

  1981cited by this paper
• The coupled‐cluster method with a multiconfiguration reference state

  1981cited by this paper
• Correlation problem in open-shell atoms and molecules. A non-perturbative linked cluster formulation

  1975cited by this paper
• Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules

  1939cited by this paper

• Formulation of an Efficient O(M4)-Scaling Explicitly Correlated MP2-F12 Correction by Combining Numerical Quadrature with Density Fitting and CABS-RI.

  2026cites this paper
• Explicitly correlated geminal-based perturbation theory.

  2025cites this paper
• Combining Strongly Orthogonal Geminals with Explicitly Correlated Corrections.

  2025cites this paper
• Multireference Coupled‐Cluster Theory: The Internally Contracted Route

  2025cites this paper
• Renormalized Internally Contracted Multireference Coupled Cluster with Perturbative Triples

  2024cites this paper
• Reasons Why Most Single-Reference Coupled Cluster Methods Fail to Provide the Correct Adiabatic Potentials of a Diatomic Carbon Molecule: UCCSDecCCSD Potential Study.

  2024cites this paper
• Efficient Exploitation of Numerical Quadrature with Distance-Dependent Integral Screening in Explicitly Correlated F12 Theory: Linear Scaling Evaluation of the Most Expensive RI-MP2-F12 Term

  2024cites this paper
• Performance Tests of the Second-Order Approximate Internally Contracted Multireference Coupled-Cluster Singles and Doubles Method icMRCC2

  2023cites this paper
• Modern multireference methods and their application in transition metal chemistry.

  2021cites this paper
• Improved and simplified orthogonalisation scheme and connected triples correction within the internally contracted multireference coupled-cluster method

  2020cites this paper
• Multireference Approaches to Spin‐State Energetics of Transition Metal Complexes Utilizing the Density Matrix Renormalization Group

  2019cites this paper
• Novel strategy to implement active-space coupled-cluster methods.

  2018cites this paper
• Perspective: Multireference coupled cluster theories of dynamical electron correlation.

  2018cites this paper
• First-order properties from internally contracted multireference coupled-cluster theory with particular focus on hyperfine coupling tensors.

  2018cites this paper
• Internally Contracted Multireference Coupled Cluster Calculations with a Spin-Free Dirac-Coulomb Hamiltonian: Application to the Monoxides of Titanium, Zirconium, and Hafnium.

  2017cites this paper
• How To Arrive at Accurate Benchmark Values for Transition Metal Compounds: Computation or Experiment?

  2017cites this paper
• Explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12).

  2017cites this paper
• A toolchain for the automatic generation of computer codes for correlated wavefunction calculations

  2017cites this paper
• Explicitly correlated coupled-cluster theory with Brueckner orbitals.

  2016cites this paper
• Internally contracted multireference coupled-cluster theory in a multistate framework.

  2016cites this paper
• Spin-Free [2]R12 Basis Set Incompleteness Correction to the Local Multireference Configuration Interaction and the Local Multireference Average Coupled Pair Functional Methods.

  2016cites this paper
• Comparison of fully internally and strongly contracted multireference configuration interaction procedures.

  2016cites this paper
• Benchmark Applications of Variations of Multireference Equation of Motion Coupled-Cluster Theory.

  2016cites this paper
• Assessment of Perturbative Explicitly Correlated Methods for Prototypes of Multiconfiguration Electronic Structure.

  2014cites this paper
• Accurate ab initio potential energy curves and spectroscopic properties of the four lowest singlet states of C2

  2014cites this paper
• A quasiparticle-based multi-reference coupled-cluster method.

  2014cites this paper
• Linear-scaling explicitly correlated treatment of solids: periodic local MP2-F12 method.

  2013cites this paper
• Internally contracted multireference coupled-cluster methods

  2013cites this paper
• Communication: Extension of a universal explicit electron correlation correction to general complete active spaces.

  2013cites this paper