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。A simple and efficient CCSD(T)-F12 approximation
Thomas B. Adler et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Basis set limit CCSD(T) harmonic vibrational frequencies
David P. Tew et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
A simple F12 geminal correction in multi-reference perturbation theory
Seiichiro Ten-no
CHEMICAL PHYSICS LETTERS (2007)
Second order explicitly correlated R12 theory revisited: A second quantization framework for treatment of the operators' partitionings
Jozef Noga et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
General orbital invariant MP2-F12 theory
Hans-Joachim Werner et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Coupled-cluster and explicitly correlated perturbation-theory calculations of the uracil anion
Rafal A. Bachorz et al.
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)
Combining explicitly correlated R12 and Gaussian geminal electronic structure theories
Edward F. Valeev
JOURNAL OF CHEMICAL PHYSICS (2006)
A comparison of linear and nonlinear correlation factors for basis set limit Moller-Plesset second order binding energies and structures of He2, Be2, and Ne2
David P. Tew et al.
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)
Extensions of r12 corrections to CC2-R12 for excited states
Christian Neiss et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Application of Gaussian-type geminals in local second-order Moller-Plesset perturbation theory
Robert Polly et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Explicitly correlated local second-order perturbation theory with a frozen geminal correlation factor
FR Manby et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Explicitly correlated second-order perturbation theory using density fitting and local approximations
HJ Werner et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Transition-state energy and geometry, exothermicity, and van der Waals wells on the F+H2→FH+H ground-state surface calculated at the r12-ACPF-2 level
W Cardoen et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Accurately solving the electronic Schrodinger equation of small atoms and molecules using explicitly correlated (r12-)MR-CI.: VIII.: Valence excited states of methylene (CH2) -: art. no. 144316
JR Flores 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)
Improving on the resolution of the identity in linear R12 ab initio theories
EF Valeev
CHEMICAL PHYSICS LETTERS (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)
Accurate quantum-chemical prediction of enthalpies of formation of small molecules in the gas phase
W Klopper et al.
CHEMPHYSCHEM (2003)
Explicitly correlated second-order Moller-Plesset methods with auxiliary basis sets
W Klopper et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations
F Weigend et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
A fully direct RI-HF algorithm: Implementation, optimised auxiliary basis sets, demonstration of accuracy and efficiency
F Weigend
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2002)
The accuracy of atomization energies from explicitly correlated coupled-cluster calculations
J Noga et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited
TH Dunning et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Explicitly correlated R12 coupled cluster calculations for open shell systems
J Noga et al.
CHEMICAL PHYSICS LETTERS (2000)
Accuracy of atomization energies and reaction enthalpies in standard and extrapolated electronic wave function/basis set calculations
KL Bak et al.
JOURNAL OF CHEMICAL PHYSICS (2000)