International Journal of Quantum Chemistry: Vol 18, No 5

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International Journal of Quantum Chemistry: Volume 18, Issue 5

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High accuracy wave functions and eigenenergies for the vibration–rotation states of diatomic molecules by factorization method

Concept of charge transfer: Investigation of charge transfer in the glyoxal–formamide, water dimer, and water–lithium cation systems

Improved transformation algorithm of two-electron integrals from atomic orbital basis to a symmetry orbital basis

Multiple scattering mass operator method for molecular orbital calculations ^†

Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. I. Influence on the FPT INDO spin–spin coupling constants ^†

Nonempirical calculations on diatomic transition metals. II. RHF investigation of lowest closed-shell states of homonuclear 3d transition-metal dimers ^†

Average fock operators

Effective potential model for calculating the energy shift in the ground state of two-electron atoms

Direct configuration interaction with a reference state composed of many reference configurations

Applicability of coupled-pair theories to quasidegenerate electronic states: A model study

Ab initio Hartree–Fock and multiple-scattering Xα calculation of the g factors for CuF₂

Reduced hamiltonian orbitals. III. Unitarily invariant decomposition of hermitian operators

Biological response as a function of conformation, chirality, and electronic characteristics: A catecholamine study ^†

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International Journal of Quantum Chemistry: Volume 18, Issue 5

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Masthead

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Articles

High accuracy wave functions and eigenenergies for the vibration–rotation states of diatomic molecules by factorization method

Concept of charge transfer: Investigation of charge transfer in the glyoxal–formamide, water dimer, and water–lithium cation systems

Improved transformation algorithm of two-electron integrals from atomic orbital basis to a symmetry orbital basis

Multiple scattering mass operator method for molecular orbital calculations†

Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. I. Influence on the FPT INDO spin–spin coupling constants†

Nonempirical calculations on diatomic transition metals. II. RHF investigation of lowest closed-shell states of homonuclear 3d transition-metal dimers†

Average fock operators

Effective potential model for calculating the energy shift in the ground state of two-electron atoms

Direct configuration interaction with a reference state composed of many reference configurations

Applicability of coupled-pair theories to quasidegenerate electronic states: A model study

Ab initio Hartree–Fock and multiple-scattering Xα calculation of the g factors for CuF2

Reduced hamiltonian orbitals. III. Unitarily invariant decomposition of hermitian operators

Biological response as a function of conformation, chirality, and electronic characteristics: A catecholamine study†

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Multiple scattering mass operator method for molecular orbital calculations ^†

Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. I. Influence on the FPT INDO spin–spin coupling constants ^†

Nonempirical calculations on diatomic transition metals. II. RHF investigation of lowest closed-shell states of homonuclear 3d transition-metal dimers ^†

Ab initio Hartree–Fock and multiple-scattering Xα calculation of the g factors for CuF₂

Biological response as a function of conformation, chirality, and electronic characteristics: A catecholamine study ^†