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注意:仅列出部分参考文献,下载原文获取全部文献信息。Explicitly correlated multireference configuration interaction: MRCI-F12
Toru Shiozaki et al.
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Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg
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Communication: Second-order multireference perturbation theory with explicit correlation: CASPT2-F12
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Variational geminal-augmented multireference self-consistent field theory: Two-electron systems
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Quasiclassical trajectory study of the postquenching dynamics of OH A 2Σ+ by H2/D2 on a global potential energy surface
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Accurate ab initio potential energy curves for the classic Li-F ionic-covalent interaction by extrapolation to the complete basis set limit and modeling of the radial nonadiabatic coupling
A. J. C. Varandas
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Universal perturbative explicitly correlated basis set incompleteness correction
Martin Torheyden et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Simplified CCSD(T)-F12 methods: Theory and benchmarks
Gerald Knizia et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Explicitly correlated RMP2 for high-spin open-shell reference states
Gerald Knizia et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
The barrier height of the F+H2 reaction revisited:: Coupled-cluster and multireference configuration-interaction benchmark calculations
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Hartree-Fock exchange fitting basis sets for H to Rn
Florian Weigend
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A simple and efficient CCSD(T)-F12 approximation
Thomas B. Adler et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
A simple F12 geminal correction in multi-reference perturbation theory
Seiichiro Ten-no
CHEMICAL PHYSICS LETTERS (2007)
General orbital invariant MP2-F12 theory
Hans-Joachim Werner et al.
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New theoretical investigations of the photodissociation of ozone in the Hartley, Huggins, Chappuis, and Wulf bands
S. Yu. Grebenshchikov et al.
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Alternative formulation of the matrix elements in MP2-R12 theory
S Kedzuch et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2005)
Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculations: Core-valence and quintuple-zeta basis sets for H to Ar and QZVPP basis sets for Li to Kr
C Hattig
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
On spin-forbidden processes in the ultra-violet photodissociation of ozone
H Zhu et al.
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Improving on the resolution of the identity in linear R12 ab initio theories
EF Valeev
CHEMICAL PHYSICS LETTERS (2004)
Explicitly correlated second order perturbation theory: Introduction of a rational generator and numerical quadratures
S Ten-no
JOURNAL OF CHEMICAL PHYSICS (2004)
Initiation of explicitly correlated Slater-type geminal theory
S Ten-No
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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)
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 role of conical intersections in the nonadiabatic quenching of OH(A 2Σ+) by molecular hydrogen
BC Hoffman et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Probing reactive potential energy surfaces by vibrational activation of H2-OH entrance channel complexes
MD Wheeler et al.
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2000)
Multireference perturbation theory for large restricted and selected active space reference wave functions
P Celani et al.
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