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。Components for integral evaluation in quantum chemistry
Joseph P. Kenny et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)
PS13:: An open-source ab initio electronic structure package
T. Daniel Crawford et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)
General orbital invariant MP2-F12 theory
Hans-Joachim Werner et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
New implementation of second-order Moller-Plesset perturbation theory with an analytic Slater-type geminal
Seiichiro Ten-no
JOURNAL OF CHEMICAL PHYSICS (2007)
Quintuple-zeta quality coupled-cluster correlation energies with triple-zeta basis sets
David P. Tew et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)
Accurate quantum-chemical calculations using Gaussian-type geminal and Gaussian-type orbital basis sets: applications to atoms and diatomics
Pal Dahle et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)
Combining explicitly correlated R12 and Gaussian geminal electronic structure theories
Edward F. Valeev
JOURNAL OF CHEMICAL PHYSICS (2006)
Inclusion of the (T) triples correction into the linear-r12 corrected coupled-cluster model CCSD(R12)
Heike Fliegl et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2006)
R12 methods in explicitly correlated molecular electronic structure theory
Wim Klopper et al.
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2006)
The correlation consistent composite approach (ccCA):: An alternative to the Gaussian-n methods
NJ DeYonker et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Coupled-cluster response theory with linear-r12 corrections:: The CC2-R12 model for excitation energies -: art. no. 044112
H Fliegl et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Alternative formulation of the matrix elements in MP2-R12 theory
S Kedzuch et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2005)
Renormalized coupled-cluster methods exploiting left eigenstates of the similarity-transformed Hamiltonian
P Piecuch et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Approximate treatment of higher excitations in coupled-cluster theory -: art. no. 214105
M Kállay et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
New correlation factors for explicitly correlated electronic wave functions
DP Tew et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Coupled-cluster theory with simplified linear-r12 corrections:: The CCSD(R12) model -: art. no. 084107
H Fliegl et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Analysis of the errors in explicitly correlated electronic structure theory
AJ May et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
The extrapolation of one-electron basis sets in electronic structure calculations: How it should work and how it can be made to work
DW Schwenke
JOURNAL OF CHEMICAL PHYSICS (2005)
Evaluation of two-electron integrals including the factors r12k exp(-γr122) over Cartesian Gaussian functions
V Weber et al.
COMPUTER PHYSICS COMMUNICATIONS (2004)
W3 theory:: Robust computational thermochemistry in the kJ/mol accuracy range
AD Boese et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Improving on the resolution of the identity in linear R12 ab initio theories
EF Valeev
CHEMICAL PHYSICS LETTERS (2004)
Combined coupled-cluster and many-body perturbation theories
S Hirata et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Second-order Moller-Plesset theory with linear R12 terms (MP2-R12) revisited: Auxiliary basis set method and massively parallel implementation
EF Valeev et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Explicitly correlated second order perturbation theory: Introduction of a rational generator and numerical quadratures
S Ten-no
JOURNAL OF CHEMICAL PHYSICS (2004)
A hybrid scheme for the resolution-of-the-identity approximation in second-order Moller-Plesset linear-r12 perturbation theory
W Klopper
JOURNAL OF CHEMICAL PHYSICS (2004)
Initiation of explicitly correlated Slater-type geminal theory
S Ten-No
CHEMICAL PHYSICS LETTERS (2004)
Density fitting for the decomposition of three-electron integrals in explicitly correlated electronic structure theory
S Ten-no et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Density fitting in second-order linear-r12 Moller-Plesset perturbation theory
FR Manby
JOURNAL OF CHEMICAL PHYSICS (2003)
Nonsymmetrical perturbation theory for improving coupled-cluster wave functions
PR Surján et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2002)
Explicitly correlated second-order Moller-Plesset methods with auxiliary basis sets
W Klopper et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
The accuracy of atomization energies from explicitly correlated coupled-cluster calculations
J Noga et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
A second-order perturbative correction to the coupled-cluster singles and doubles method: CCSD(2)
SR Gwaltney et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Highly accurate coupled-cluster singlet and triplet pair energies from explicitly correlated calculations in comparison with extrapolation techniques
W Klopper
MOLECULAR PHYSICS (2001)
Perturbative corrections to coupled-cluster and equation-of-motion coupled-cluster energies: A determinantal analysis
S Hirata et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Approximating the basis set dependence of coupled cluster calculations: Evaluation of perturbation theory approximations for stable molecules
TH Dunning et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Evaluation of two-electron integrals for explicit r12 theories
EF Valeev et al.
JOURNAL OF CHEMICAL PHYSICS (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)
Explicitly correlated R12 coupled cluster calculations for open shell systems
J Noga et al.
CHEMICAL PHYSICS LETTERS (2000)
A second-order correction to singles and doubles coupled-cluster methods based on a perturbative expansion of a similarity-transformed Hamiltonian
SR Gwaltney et al.
CHEMICAL PHYSICS LETTERS (2000)