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。Partially linearized, fully size-extensive, and reduced multireference coupled-cluster methods. II. Applications and performance
Xiangzhu Li et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Partially linearized, fully size-extensive, and reduced multireference coupled-cluster methods. I. Formalism and mutual relationship
Xiangzhu Li et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Reduced multireference coupled-cluster method: Barrier heights for heavy atom transfer, nucleophilic substitution, association, and unimolecular reactions
Xiangzhu Li et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Coupling term derivation and general implementation of state-specific multireference coupled cluster theories
Francesco A. Evangelista et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Binding in transition metal complexes:: Reduced multireference coupled-cluster study of the MCH2+ (M=Sc to Cu) compounds
Xiangzhu Li et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Real or artifactual symmetry breaking in the BNB radical: A multireference coupled cluster viewpoint
Xiangzhu Li et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Coupled-cluster theory in quantum chemistry
Rodney J. Bartlett et al.
REVIEWS OF MODERN PHYSICS (2007)
Singlet-triplet separation in BN and C2:: Simple yet exceptional systems for advanced correlated methods
Xiangzhu Li et al.
CHEMICAL PHYSICS LETTERS (2006)
High-order excitations in state-universal and state-specific multireference coupled cluster theories: Model systems
Francesco A. Evangelista et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
High-level ab initio calculations on the NiO2 system
J. Song et al.
CHEMICAL PHYSICS LETTERS (2006)
Reduced multireference coupled cluster method with singles and doubles: Perturbative corrections for triples
XH Li et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Initial applications of an exponential multi-reference wavefunction ansatz
M Hanrath
CHEMICAL PHYSICS LETTERS (2006)
General-model-space state-universal coupled-cluster method: excitation energies of water
XZ Li et al.
MOLECULAR PHYSICS (2006)
Single-reference, size-extensive, non-iterative coupled-cluster approaches to bond breaking and biradicals
P Piecuch et al.
CHEMICAL PHYSICS LETTERS (2006)
Is the mechanism of the [2+2]cycloaddition of cyclopentyne to ethylene concerted or biradical? A completely renormalized coupled cluster study
A Kinal et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Renormalized coupled-cluster methods exploiting left eigenstates of the similarity-transformed Hamiltonian
P Piecuch et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Active-space equation-of-motion coupled-cluster methods for excited states of radicals and other open-shell systems: EA-EOMCCSDt and IP-EOMCCSDt
JR Gour et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
An exponential multireference wave-function Ansatz -: art. no. 084102
M Hanrath
JOURNAL OF CHEMICAL PHYSICS (2005)
Multi-reference Brillouin-Wigner coupled-cluster method with a general model space
J Pittner et al.
MOLECULAR PHYSICS (2005)
Towards the multireference Brillouin-Wigner coupled-clusters method with iterative connected triples:: MR BWCCSDT-α approximation -: art. no. 181101
J Pittner et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Extensive generalization of renormalized coupled-cluster methods
K Kowalski et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Performance of the general-model-space state-universal coupled-cluster method
XZ Li et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
A state-specific approach to multireference coupled electron-pair approximation like methods: Development and applications
S Chattopadhyay et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Applications of size-consistent state-specific multi-reference coupled cluster (SS-MRCC) theory to study the potential energy curves of some interesting molecular systems
S Chattopadhyay et al.
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL 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)
Electron affinities with diffusion quantum Monte Carlo for C2 and BO molecules
SI Lu
JOURNAL OF CHEMICAL PHYSICS (2004)
3,5-pyridyne -: A heterocyclic meta-benzyne derivative
M Winkler et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)
General-model-space state-universal coupled-cluster theory: Connectivity conditions and explicit equations
XZ Li et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
N-reference, M-state coupled-cluster method:: Merging the state-universal and reduced multireference coupled-cluster theories
XZ Li et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
The general-model-space state-universal coupled-cluster method exemplified by the LiH molecule
XZ Li et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Continuous transition between Brillouin-Wigner and Rayleigh-Schrodinger perturbation theory, generalized Bloch equation, and Hilbert space multireference coupled cluster
J Pittner
JOURNAL OF CHEMICAL PHYSICS (2003)
Analysis of the multireference state-universal coupled-cluster Ansatz
J Paldus et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Energetics, electronic structures and geometries of didehydroazines
J Cioslowski et al.
MOLECULAR PHYSICS (2003)
One century of aryne chemistry
HH Wenk et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (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)
A comparison of the renormalized and active-space coupled-cluster methods:: Potential energy curves of BH and F2
K Kowalski et al.
CHEMICAL PHYSICS LETTERS (2001)
Extension of the method of moments of coupled-cluster equations to a multireference wave operator formalism
K Kowalski et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2001)
Reduced multireference coupled cluster method:: Ro-vibrational spectra of N2
XZ Li et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
The active-space equation-of-motion coupled-cluster methods for excited electronic states: The EOMCCSDt approach
K Kowalski et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Renormalized CCSD(T) and CCSD(TQ) approaches:: Dissociation of the N2 triple bond
K Kowalski et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Computer design of anticancer drugs. A new enediyne warhead
E Kraka et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2000)
Reduced multireference coupled cluster method IV: open-shell systems
XZ Li et al.
MOLECULAR PHYSICS (2000)
Structure and stability of enediynes containing heteroatoms - a quantum chemical investigation
E Kraka et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2000)
The method of moments of coupled-cluster equations and the renormalized CCSD[T], CCSD(T), CCSD(TQ), and CCSDT(Q) approaches
K Kowalski et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Size-extensivity correction for the state-specific multireference Brillouin-Wigner coupled-cluster theory
I Hubac et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Development of a linear response theory based on a state-specific multireference coupled cluster formalism
S Chattopadhyay et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Systematic comparison of the benzynes, pyridynes, and pyridynium cations and characterization of the Bergman cyclization of Z-but-1-en-3-yn-1-yl isonitrile to the meta diradical 2,4-pyridyne
SL Debbert et al.
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY (2000)
分享论文
