Results 241 to 250 of about 241,808 (260)
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Doubly Occupied Pair Coupled Cluster F12 Approach
Journal of Chemical Theory and Computation, 2020Inspired by reports of the good performance of the doubly occupied pair coupled cluster (pCCD) theory in describing static electron correlation, we have introduced and implemented a variant thereof that includes single excitations and explicitly treats the dynamic electron correlation using the F12 methodology (pCCSD-F12).
Stanislav Kedžuch +3 more
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General orbital invariant MP2-F12 theory
The Journal of Chemical Physics, 2007A general form of orbital invariant explicitly correlated second-order closed-shell Møller-Plesset perturbation theory (MP2-F12) is derived, and compact working equations are presented. Many-electron integrals are avoided by resolution of the identity (RI) approximations using the complementary auxiliary basis set approach.
Werner, HJ, Adler, TB, Manby, FR
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Multireference explicitly correlated F12 theories
Molecular Physics, 2013We review our recent developments in multireference explicitly correlated F12 theories (explicitly correlated internally contracted multireference perturbation and multireference configuration interaction theories) that achieve near-basis-set-limit accuracy of the underlying multireference electron correlation methods with basis sets of medium size ...
Toru Shiozaki, Hans-Joachim Werner
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2023
The Minor Planet Electronic Circulars contain information on unusual minor planets, routine data on comets and natural satellites, and occasional editorial announcements. They are published on behalf of Division F of the International Astronomical Union by the Minor Planet Center, Smithsonian Astrophysical Observatory, Cambridge, MA 02138, U.S.A.
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The Minor Planet Electronic Circulars contain information on unusual minor planets, routine data on comets and natural satellites, and occasional editorial announcements. They are published on behalf of Division F of the International Astronomical Union by the Minor Planet Center, Smithsonian Astrophysical Observatory, Cambridge, MA 02138, U.S.A.
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Explicitly correlated multireference configuration interaction: MRCI-F12
The Journal of Chemical Physics, 2011An internally contracted multireference configuration interaction is developed which employs wave functions that explicitly depend on the electron–electron distance (MRCI-F12). This MRCI-F12 method has the same applicability as the MRCI method, while having much improved basis-set convergence with little extra computational cost. The F12b approximation
Toru, Shiozaki +2 more
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Alloy Digest, 2009
Abstract Wieland-F12 is a resistance alloy with a low coefficient of electrical resistance. This datasheet provides information on composition, physical properties, hardness, elasticity, and tensile properties. It also includes information on corrosion resistance as well as forming, heat treating, machining, and joining.
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Abstract Wieland-F12 is a resistance alloy with a low coefficient of electrical resistance. This datasheet provides information on composition, physical properties, hardness, elasticity, and tensile properties. It also includes information on corrosion resistance as well as forming, heat treating, machining, and joining.
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A simple and efficient CCSD(T)-F12 approximation
The Journal of Chemical Physics, 2007A new explicitly correlated CCSD(T)-F12 approximation is presented and tested for 23molecules and 15 chemical reactions. The F12 correction strongly improves the basis set convergence of correlation and reaction energies. Errors of the Hartree-Fock contributions are effectively removed by including MP2 single excitations into the auxiliary basis set ...
Thomas B, Adler +2 more
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Journal of Chemical Theory and Computation, 2012
In this work, we apply the recently proposed MP2 correction to incremental energies within the domain-specific basis set approach to incrementally expanded CCSD(T)(F12) energies. The approach is tested for a set of 27 molecules with different electronic structures including water clusters, aqua complexes, aliphatic hydrocarbons, alkenes, alkynes ...
Joachim, Friedrich, Katarzyna, Walczak
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In this work, we apply the recently proposed MP2 correction to incremental energies within the domain-specific basis set approach to incrementally expanded CCSD(T)(F12) energies. The approach is tested for a set of 27 molecules with different electronic structures including water clusters, aqua complexes, aliphatic hydrocarbons, alkenes, alkynes ...
Joachim, Friedrich, Katarzyna, Walczak
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Simplified CCSD(T)-F12 methods: Theory and benchmarks
The Journal of Chemical Physics, 2009The simple and efficient CCSD(T)-F12x approximations (x=a,b) we proposed in a recent communication [T. B. Adler, G. Knizia, and H.-J. Werner, J. Chem. Phys. 127, 221106 (2007)] are explained in more detail and extended to open-shell systems. Extensive benchmark calculations are presented, which demonstrate great improvements in basis set convergence ...
Gerald, Knizia +2 more
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