International Journal of Quantum Chemistry

SCIE-ISI SCOPUS (SonsInc.)

  1097-461X

  0020-7608

  Mỹ

Cơ quản chủ quản:  WILEY , John Wiley & Sons Inc.

Lĩnh vực:
Condensed Matter PhysicsAtomic and Molecular Physics, and OpticsPhysical and Theoretical Chemistry

Các bài báo tiêu biểu

A new energy decomposition scheme for molecular interactions within the Hartree‐Fock approximation
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Kazuo Kitaura, Keiji Morokuma
AbstractA new method is proposed for the analysis of components of molecular interaction energy within the Hartree‐Fock approximation. The Hartree‐Fock molecular orbitals of the isolated molecules are used as the basis for the construction of Fock matrix of the supermolecule. Then certain blocks of this matrix are set to zero subject to specify boundary conditions ...... hiện toàn bộ
Many‐body perturbation theory, coupled‐pair many‐electron theory, and the importance of quadruple excitations for the correlation problem
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AbstractMany‐body (diagrammatic) perturbation theory (MBPT), coupled‐pair many‐electron theory (CPMET), and configuration interaction (CI) are investigated with particular emphasis on the importance of quadruple excitations in correlation theories. These different methods are used to obtain single, double, an...... hiện toàn bộ
Approximate fourth‐order perturbation theory of the electron correlation energy
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R. Krishnan, John A. Pople
AbstractAn approximate fourth‐order expression for the electron correlation energy in the Møller–Plesset perturbation scheme is proposed. It takes into account all the contributions to the fourthorder energy neglecting only those of the triple‐substituted determinants. It is size consistent and correct to fourth order for an assembly of isolated two‐electron system...... hiện toàn bộ
CRYSTAL14: A program for theab initioinvestigation of crystalline solids
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The capabilities of the Crystal14program are presented, and the improvements made with respect to the previous Crystal09version discussed. Crystal14is anab initiocode that uses a Gaussian‐type basis set: both pseudopotential and all‐electron strategies are permitted; the latter is not much more expensive th...... hiện toàn bộ
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Timothy J. Lee, Peter R. Taylor
Three‐dimensional numerical integration for electronic structure calculations
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P. M. Boerrigter, G. te Velde, J. E. Baerends
AbstractTwo three‐dimensional numerical schemes are presented for molecular integrands such as matrix alements of one‐electron operators occuring in the Fock operator and expectation values of one‐electron operators describing molecular properties. The schemes are based on a judicious partitioning of space so that product‐Gauss integration rules can be used in each...... hiện toàn bộ
Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems
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DFT and experimental studies of the structure and vibrational spectra of curcumin
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Ionization energies of water from PNO-CI calculations
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Ab initio study of the nonlinear optical properties of urea: Electron correlation and dispersion effects
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