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。The spin-free analogue of Mukherjee's state-specific multireference coupled cluster theory
Dipayan Datta et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Multireference coupled-cluster theory: The easy way
Monika Musial et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
An orbital-invariant internally contracted multireference coupled cluster approach
Francesco A. Evangelista et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Calculation of properties with the coupled-cluster method
Hendrik J. Monkhorst
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)
Orbital Invariance Issue in Multireference Methods
Liguo Kong
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)
Insights into the orbital invariance problem in state-specific multireference coupled cluster theory
Francesco A. Evangelista et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Full implementation and benchmark studies of Mukherjee's state-specific multireference coupled-cluster ansatz
Sanghamitra Das et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Multireference Mukherjee's coupled cluster method with triexcitations in the linked formulation: Efficient implementation and applications
Kiran Bhaskaran-Nair et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Inclusion of selected higher excitations involving active orbitals in the state-specific multireference coupled-cluster theory
Sanghamitra Das et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
An algebraic proof of generalized Wick theorem
Liguo Kong et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Analytic gradients for Mukherjee's multireference coupled-cluster method using two-configurational self-consistent-field orbitals
Thomas-C. Jagau et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Strongly contracted canonical transformation theory
Eric Neuscamman et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Perturbative triples corrections in state-specific multireference coupled cluster theory
Francesco A. Evangelista 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)
Multireference coupled-cluster Ansatz
Bogumil Jeziorski
MOLECULAR PHYSICS (2010)
The coupled-cluster revolution
Rodney J. Bartlett
MOLECULAR PHYSICS (2010)
Connection Between a Few Jeziorski-Monkhorst Ansatz-Based Methods
Liguo Kong
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)
Quadratic canonical transformation theory and higher order density matrices
Eric Neuscamman et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
An explicitly spin-free compact open-shell coupled cluster theory using a multireference combinatoric exponential ansatz: Formal development and pilot applications
Dipayan Datta et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
State specific equation of motion coupled cluster method in general active space
Liguo Kong et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Block correlated coupled cluster method with the complete active-space self-consistent-field reference function: Applications for low-lying electronic excited states
Jun Shen et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
A compact spin-free combinatoric open-shell coupled cluster theory applied to single-reference doublets
Dipayan Datta et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2008)
Study of energetics of end-on and side-on peroxide coordination in ligated Cu2O2 models with state-specific equation of motion coupled cluster method
Liguo Kong et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2008)
Higher excitations for an exponential multireference wavefunction Ansatz and single-reference based multireference coupled cluster Ansatz:: Application to model systems H4, P4, and BeH2
Michael Hanrath
JOURNAL OF CHEMICAL PHYSICS (2008)
Block correlated coupled cluster method with a complete-active-space self-consistent-field reference function: The formula for general active spaces and its applications for multibond breaking systems
Tao Fang et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Application of Double Ionization State-Specific Equation of Motion Coupled Cluster Method to Organic Diradicals
Ondrej Demel et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Accurate ab initio potential energy curve of F2.: I.: Nonrelativistic full valence configuration interaction energies using the correlation energy extrapolation by intrinsic scaling method
Laimutis Bytautas et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Canonical transformation theory from extended normal ordering
Takeshi Yanai et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Coupling term derivation and general implementation of state-specific multireference coupled cluster theories
Francesco A. Evangelista et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Anti-Hermitian part of the contracted Schrodinger equation for the direct calculation of two-electron reduced density matrices
David A. Mazziotti
PHYSICAL REVIEW A (2007)
Coupled-cluster theory in quantum chemistry
Rodney J. Bartlett et al.
REVIEWS OF MODERN PHYSICS (2007)
Anti-Hermitian contracted Schrodinger equation: Direct determination of the two-electron reduced density matrices of many-electron molecules
David A. Mazziotti
PHYSICAL REVIEW LETTERS (2006)
Canonical transformation theory for multireference problems
Takeshi Yanai et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Spin-flip equation-of-motion coupled-cluster electronic structure method for a description of excited states, bond breaking, diradicals, and triradicals
AI Krylov
ACCOUNTS OF CHEMICAL RESEARCH (2006)
Ab initio study of the O2 binding in dicopper complexes
MF Rode et al.
THEORETICAL CHEMISTRY ACCOUNTS (2005)
An exponential multireference wave-function Ansatz -: art. no. 084102
M Hanrath
JOURNAL OF CHEMICAL PHYSICS (2005)
The X1Σ+g, B1Δg, and B′ 1Σ+g states of C2:: A comparison of renormalized coupled-cluster and multireference methods with full configuration interaction benchmarks -: art. no. 124104
CD Sherrill et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
A case study of state-specific and state-averaged Brueckner equation-of-motion coupled-cluster theory: The ionic-covalent avoided crossing in lithium fluoride
M Nooijen et al.
COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS (2005)
New coupled-cluster methods with singles, doubles, and noniterative triples for high accuracy calculations of excited electronic states
K Kowalski et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Method of moments of coupled-cluster equations: a new formalism for designing accurate electronic structure methods for ground and excited states
P Piecuch et al.
THEORETICAL CHEMISTRY ACCOUNTS (2004)
Full configuration interaction potential energy curves for the X1Σg+, B1Δg, and B'1Σg+ states of C2:: A challenge for approximate methods
ML Abrams et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Use of 2h and 3h-p-like coupled-cluster Tamm-Dancoff approaches for the equilibrium properties of ozone
KW Sattelmeyer et al.
CHEMICAL PHYSICS LETTERS (2003)
Full configuration interaction potential energy curves for breaking bonds to hydrogen: An assessment of single-reference correlation methods
A Dutta et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Recent advances in electronic structure theory: Method of moments of coupled-cluster equations and renormalized coupled-cluster approaches
P Piecuch et al.
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2002)
State Selective Equation of Motion Coupled Cluster Theory: Some Preliminary Results
Marcel Nooijen
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2002)
Irreducible Brillouin conditions and contracted Schrodinger equations for n-electron systems.: II.: Spin-free formulation
W Kutzelnigg et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Towards a general multireference coupled cluster method: automated implementation of open-shell CCSD method for doublet states
M Nooijen et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2001)
Irreducible Brillouin conditions and contracted Schrodinger equations for n-electron systems.: I.: The equations satisfied by the density cumulants (vol 114, pg 2047, 2001)
D Mukherjee et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Full configuration interaction benchmarking of coupled-cluster models for the lowest singlet energy surfaces of N2
H Larsen et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Complete reconstruction of reduced density matrices
DA Mazziotti
CHEMICAL PHYSICS LETTERS (2000)
分享论文
