4.7 Article

Multireference configuration interaction theory using cumulant reconstruction with internal contraction of density matrix renormalization group wave function

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

Analytical energy gradients for second-order multireference perturbation theory using density fitting

Werner Gyorffy et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

Article Chemistry, Physical

More π Electrons Make a Difference: Emergence of Many Radicals on Graphene Nanoribbons Studied by Ab Initio DMRG Theory

Wataru Mizukami et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Article Chemistry, Physical

Meaning and magnitude of the reduced density matrix cumulants

Matthias Hanauer et al.

CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Spin-adapted density matrix renormalization group algorithms for quantum chemistry

Sandeep Sharma et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Entanglement Measures for Single- and Multireference Correlation Effects

Katharina Boguslawski et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2012)

Article Chemistry, Physical

Extended implementation of canonical transformation theory: parallelization and a new level-shifted condition

Takeshi Yanai et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Approximately size extensive local multireference singles and doubles configuration interaction

David B. Krisiloff et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)

Review Chemistry, Multidisciplinary

Molpro: a general-purpose quantum chemistry program package

Hans-Joachim Werner et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

Review Chemistry, Physical

The Density Matrix Renormalization Group in Quantum Chemistry

Garnet Kin-Lic Chan et al.

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 62 (2011)

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

A fully simultaneously optimizing genetic approach to the highly excited coupled-cluster factorization problem

Anna Engels-Putzka 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

A new internally contracted multi-reference configuration interaction method

K. R. Shamasundar et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Multidisciplinary

COLUMBUS-a program system for advanced multireference theory calculations

Hans Lischka et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2011)

Article Chemistry, Physical

Matrix element evaluation in the unitary group approach to the electron correlation problem

Isaiah Shavitt

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)

Article Chemistry, Physical

Graph theoretical concepts for the unitary group approach to the many-electron correlation problem

Isaiah Shavitt

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)

Article Chemistry, Physical

Variational configuration interaction methods and comparison with perturbation theory

J. A. Pople et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)

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

Strongly contracted canonical transformation theory

Eric Neuscamman et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Chemistry, Physical

Spinfree formulation of reduced density matrices, density cumulants and generalised normal ordering

Werner Kutzelnigg et al.

MOLECULAR PHYSICS (2010)

Article Chemistry, Physical

Accelerating Convergence in Iterative Solution for Large-Scale Complete Active Space Self-Consistent-Field Calculations

Takeshi Yanai et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2009)

Article Chemistry, Physical

Explicitly correlated combined coupled-cluster and perturbation methods

Toru Shiozaki et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Correction Chemistry, Physical

Quadratic canonical transformation theory and higher order density matrices (vol 130, 124102, 2009)

Eric Neuscamman et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Article Chemistry, Physical

Quadratic canonical transformation theory and higher order density matrices

Eric Neuscamman et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Article Chemistry, Physical

Higher-order explicitly correlated coupled-cluster methods

Toru Shiozaki et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Article Chemistry, Physical

Explicitly correlated connected triple excitations in coupled-cluster theory

Andreas Koehn

JOURNAL OF CHEMICAL PHYSICS (2009)

Article Chemistry, Physical

A study of cumulant approximations to n-electron valence multireference perturbation theory

Dominika Zgid et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Article Chemistry, Physical

On the spin and symmetry adaptation of the density matrix renormalization group method

Dominika Zgid et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

Obtaining the two-body density matrix in the density matrix renormalization group method

Dominika Zgid et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

Explicitly correlated coupled-cluster singles and doubles method based on complete diagrammatic equations

Toru Shiozaki et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

Orbital optimization in the density matrix renormalization group, with applications to polyenes and ß-carotene

Debashree Ghosh et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

Equations of explicitly-correlated coupled-cluster methods

Toru Shiozaki et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

The radical character of the acenes:: A density matrix renormalization group study

Johannes Hachmann et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

Canonical transformation theory from extended normal ordering

Takeshi Yanai et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Review Physics, Multidisciplinary

Coupled-cluster theory in quantum chemistry

Rodney J. Bartlett et al.

REVIEWS OF MODERN PHYSICS (2007)

Article Chemistry, Physical

Multireference correlation in long molecules with the quadratic scaling density matrix renormalization group

Johannes Hachmann et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Review Chemistry, Physical

Symbolic algebra in quantum chemistry

So Hirata

THEORETICAL CHEMISTRY ACCOUNTS (2006)

Article Chemistry, Physical

Canonical transformation theory for multireference problems

Takeshi Yanai et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Chemistry, Physical

Quantum Monte Carlo for electronic excitations of free-base porphyrin

A Aspuru-Guzik et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Article Chemistry, Physical

Size extensive modification of local multireference configuration interaction

A Venkatnathan et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Article Chemistry, Physical

A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)

T Yanai et al.

CHEMICAL PHYSICS LETTERS (2004)

Review Chemistry, Physical

Higher-order equation-of-motion coupled-cluster methods

S Hirata

JOURNAL OF CHEMICAL PHYSICS (2004)

Article Chemistry, Physical

A spectroscopy oriented configuration interaction procedure

F Neese

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Chemistry, Physical

Analytical energy gradients for internally contracted second-order multireference perturbation theory

P Celani et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Chemistry, Physical

The performance of multi-reference ACPF-like methods for the dipole moment of FeO

W Cardoen et al.

CHEMICAL PHYSICS LETTERS (2002)

Article Chemistry, Physical

A new version of the multireference averaged coupled-pair functional (MR-ACPF-2)

RJ Gdanitz

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2001)

Article Chemistry, Physical

Quantum chemistry using the density matrix renormalization group

AO Mitrushenkov et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

Article Chemistry, Physical

Higher excitations in coupled-cluster theory

M Kállay et al.

JOURNAL OF CHEMICAL PHYSICS (2001)