International Journal of Quantum Chemistry: Vol 19, No 4

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International Journal of Quantum Chemistry: Volume 19, Issue 4

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Direct energy minimization of self-consistent electron pair by an orthogonal transformation of the basis

Ab initio molecular fragment calculations with pseudopotentials. Some fragments containing nitrogen and oxygen

Algebraic structure of fermion density matrices. II

Self-Consistent methods in Hückel and extended Hückel theories

Hypervirial analysis of enclosed quantum mechanical systems. I. Dirichlet boundary conditions

Hypervirial analysis of enclosed quantum mechanical systems. II. von Neumann boundary conditions and periodic potentials

Basis set generation for the SCF calculation ^†

Internal dynamics of nonrigid molecules. I. Application to acetone

Exact formulas for overlap integrals of Slater-type orbitals with equal screening constants

Extension of EWMO model to particle-hole excitations

Automatic geometry optimization for molecules with d orbitals. III. The EHT method with electrostatic corrections ^†

Additivity of resonance energy in benzenoid hydrocarbons

Direct calculation of resonant states in reactive scattering. Application to linear triatomic systems

Three-body potential energy terms for methane trimers

Improved CI formula evaluation: Elimination of the phase determination at the determinant level for arbitrarily coupled CSFs

Effective potential theory of atom–diatom scattering in the presence of “intermediate” reactive channels

Information theory interpretation of the Pauli principle and Hund rule

Self-Consistent APW–k · p method. I. Theory

Uniform quality gaussian basis sets for molecular calculations. III. Charge optimized basis sets

Uniform quality gaussian basis sets for molecular calculations. IV. Gradient and charged optimized basis sets for CH₄

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International Journal of Quantum Chemistry: Volume 19, Issue 4

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Articles

Direct energy minimization of self-consistent electron pair by an orthogonal transformation of the basis

Ab initio molecular fragment calculations with pseudopotentials. Some fragments containing nitrogen and oxygen

Algebraic structure of fermion density matrices. II

Self-Consistent methods in Hückel and extended Hückel theories

Hypervirial analysis of enclosed quantum mechanical systems. I. Dirichlet boundary conditions

Hypervirial analysis of enclosed quantum mechanical systems. II. von Neumann boundary conditions and periodic potentials

Basis set generation for the SCF calculation†

Internal dynamics of nonrigid molecules. I. Application to acetone

Exact formulas for overlap integrals of Slater-type orbitals with equal screening constants

Extension of EWMO model to particle-hole excitations

Automatic geometry optimization for molecules with d orbitals. III. The EHT method with electrostatic corrections†

Additivity of resonance energy in benzenoid hydrocarbons

Direct calculation of resonant states in reactive scattering. Application to linear triatomic systems

Three-body potential energy terms for methane trimers

Improved CI formula evaluation: Elimination of the phase determination at the determinant level for arbitrarily coupled CSFs

Effective potential theory of atom–diatom scattering in the presence of “intermediate” reactive channels

Information theory interpretation of the Pauli principle and Hund rule

Self-Consistent APW–k · p method. I. Theory

Uniform quality gaussian basis sets for molecular calculations. III. Charge optimized basis sets

Uniform quality gaussian basis sets for molecular calculations. IV. Gradient and charged optimized basis sets for CH4

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Erratum

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Basis set generation for the SCF calculation ^†

Automatic geometry optimization for molecules with d orbitals. III. The EHT method with electrostatic corrections ^†

Uniform quality gaussian basis sets for molecular calculations. IV. Gradient and charged optimized basis sets for CH₄