Related references
Note: Only part of the references are listed.Analytical energy gradients for second-order multireference perturbation theory using density fitting
Werner Gyorffy et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
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)
Meaning and magnitude of the reduced density matrix cumulants
Matthias Hanauer et al.
CHEMICAL PHYSICS (2012)
Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications
Peter G. Szalay et al.
CHEMICAL REVIEWS (2012)
Spin-adapted density matrix renormalization group algorithms for quantum chemistry
Sandeep Sharma et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Entanglement Measures for Single- and Multireference Correlation Effects
Katharina Boguslawski et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2012)
Extended implementation of canonical transformation theory: parallelization and a new level-shifted condition
Takeshi Yanai et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Approximately size extensive local multireference singles and doubles configuration interaction
David B. Krisiloff et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Molpro: a general-purpose quantum chemistry program package
Hans-Joachim Werner et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
The Density Matrix Renormalization Group in Quantum Chemistry
Garnet Kin-Lic Chan et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 62 (2011)
SF-[2]R12: A spin-adapted explicitly correlated method applicable to arbitrary electronic states
Liguo Kong et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
A fully simultaneously optimizing genetic approach to the highly excited coupled-cluster factorization problem
Anna Engels-Putzka et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Pilot applications of internally contracted multireference coupled cluster theory, and how to choose the cluster operator properly
Matthias Hanauer et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Explicitly correlated multireference configuration interaction with multiple reference functions: Avoided crossings and conical intersections
Toru Shiozaki et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: Theory and application to the study of chromium dimer
Yuki Kurashige et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Explicitly correlated multireference configuration interaction: MRCI-F12
Toru Shiozaki et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Communication: Extended multi-state complete active space second-order perturbation theory: Energy and nuclear gradients
Toru Shiozaki et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
A new internally contracted multi-reference configuration interaction method
K. R. Shamasundar et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
COLUMBUS-a program system for advanced multireference theory calculations
Hans Lischka et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2011)
Matrix element evaluation in the unitary group approach to the electron correlation problem
Isaiah Shavitt
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)
Graph theoretical concepts for the unitary group approach to the many-electron correlation problem
Isaiah Shavitt
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)
Variational configuration interaction methods and comparison with perturbation theory
J. A. Pople et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)
Communication: Second-order multireference perturbation theory with explicit correlation: CASPT2-F12
Toru Shiozaki et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Strongly contracted canonical transformation theory
Eric Neuscamman et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Communication: Novel quantum states of electron spins in polycarbenes from ab initio density matrix renormalization group calculations
Wataru Mizukami et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Multireference quantum chemistry through a joint density matrix renormalization group and canonical transformation theory
Takeshi Yanai et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Spinfree formulation of reduced density matrices, density cumulants and generalised normal ordering
Werner Kutzelnigg et al.
MOLECULAR PHYSICS (2010)
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)
Cumulant decomposition of reduced density matrices, multireference normal ordering, and Wicks theorem: A spin-free approach
K. R. Shamasundar
JOURNAL OF CHEMICAL PHYSICS (2009)
Explicitly correlated combined coupled-cluster and perturbation methods
Toru Shiozaki et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Quadratic canonical transformation theory and higher order density matrices (vol 130, 124102, 2009)
Eric Neuscamman et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
High-performance ab initio density matrix renormalization group method: Applicability to large-scale multireference problems for metal compounds
Yuki Kurashige et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Quadratic canonical transformation theory and higher order density matrices
Eric Neuscamman et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
A modified ansatz for explicitly correlated coupled-cluster wave functions that is suitable for response theory
Andreas Koehn
JOURNAL OF CHEMICAL PHYSICS (2009)
Higher-order explicitly correlated coupled-cluster methods
Toru Shiozaki et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Explicitly correlated connected triple excitations in coupled-cluster theory
Andreas Koehn
JOURNAL OF CHEMICAL PHYSICS (2009)
A study of cumulant approximations to n-electron valence multireference perturbation theory
Dominika Zgid et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Response properties with explicitly correlated coupled-cluster methods using a Slater-type correlation factor and cusp conditions
Matthias Hanauer et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Multireference averaged quadratic coupled-cluster (MR-AQCC) method based on the functional of the total energy
Peter G. Szalay
CHEMICAL PHYSICS (2008)
On the spin and symmetry adaptation of the density matrix renormalization group method
Dominika Zgid et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Density matrix renormalization group calculations on relative energies of transition metal complexes and clusters
Konrad H. Marti et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Obtaining the two-body density matrix in the density matrix renormalization group method
Dominika Zgid et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Explicitly correlated coupled-cluster singles and doubles method based on complete diagrammatic equations
Toru Shiozaki et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Orbital optimization in the density matrix renormalization group, with applications to polyenes and ß-carotene
Debashree Ghosh et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
The density matrix renormalization group self-consistent field method: Orbital optimization with the density matrix renormalization group method in the active space
Dominika Zgid et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Equations of explicitly-correlated coupled-cluster methods
Toru Shiozaki et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
The radical character of the acenes:: A density matrix renormalization group study
Johannes Hachmann et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Canonical transformation theory from extended normal ordering
Takeshi Yanai et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Coupled-cluster theory in quantum chemistry
Rodney J. Bartlett et al.
REVIEWS OF MODERN PHYSICS (2007)
Multireference correlation in long molecules with the quadratic scaling density matrix renormalization group
Johannes Hachmann et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Symbolic algebra in quantum chemistry
So Hirata
THEORETICAL CHEMISTRY ACCOUNTS (2006)
Canonical transformation theory for multireference problems
Takeshi Yanai et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Quantum Monte Carlo for electronic excitations of free-base porphyrin
A Aspuru-Guzik et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Size extensive modification of local multireference configuration interaction
A Venkatnathan et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
State-of-the-art density matrix renormalization group and coupled cluster theory studies of the nitrogen binding curve
GKL Chan et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2)
G Ghigo et al.
CHEMICAL PHYSICS LETTERS (2004)
A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
T Yanai et al.
CHEMICAL PHYSICS LETTERS (2004)
Higher-order equation-of-motion coupled-cluster methods
S Hirata
JOURNAL OF CHEMICAL PHYSICS (2004)
Tensor contraction engine: Abstraction and automated parallel implementation of configuration-interaction, coupled-cluster, and many-body perturbation theories
S Hirata
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
A spectroscopy oriented configuration interaction procedure
F Neese
JOURNAL OF CHEMICAL PHYSICS (2003)
Analytical energy gradients for internally contracted second-order multireference perturbation theory
P Celani et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Size-consistent multireference configuration interaction method through the dressing of the norm of determinants
J Meller et al.
MOLECULAR PHYSICS (2003)
Exact solution (within a triple-zeta, double polarization basis set) of the electronic Schrodinger equation for water
GKL Chan et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
The performance of multi-reference ACPF-like methods for the dipole moment of FeO
W Cardoen et al.
CHEMICAL PHYSICS LETTERS (2002)
Highly correlated calculations with a polynomial cost algorithm: A study of the density matrix renormalization group
GKL Chan et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
A new version of the multireference averaged coupled-pair functional (MR-ACPF-2)
RJ Gdanitz
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2001)
Quantum chemistry using the density matrix renormalization group
AO Mitrushenkov et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Higher excitations in coupled-cluster theory
M Kállay et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
High-level multireference methods in the quantum-chemistry program system COLUMBUS: Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin-orbit CI and parallel CI density
H Lischka et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2001)
Multireference perturbation theory for large restricted and selected active space reference wave functions
P Celani et al.
JOURNAL OF CHEMICAL PHYSICS (2000)