Pages that link to "Item:Q5810487"
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The following pages link to New Developments in Molecular Orbital Theory (Q5810487):
Displaying 50 items.
- On the mathematical nature of Guseinov's rearranged one-range addition theorems for Slater-type functions (Q424197) (← links)
- Classification of nodal pockets in many-electron wave functions via machine learning (Q445427) (← links)
- QUALITY: A program to assess basis set quality (Q696763) (← links)
- Ab initio molecular simulations with numeric atom-centered orbitals (Q711800) (← links)
- Restricted and unrestricted Hartree-Fock calculations for atomic lithium (Q772369) (← links)
- Vibrational isotope effect by the low rank perturbation method. Case study: out-of-plane vibrations of benzene (H,D)-isotopomers (Q839364) (← links)
- Approximate symmetry-breaking in the independent particle model of monocyclic completely conjugated polyenes (Q937687) (← links)
- Review of theories on double electron capture in fast ion-atom collisions (Q977070) (← links)
- Non-periodic finite-element formulation of Kohn-Sham density functional theory (Q989004) (← links)
- Local exchange potentials for electronic structure calculations (Q1020632) (← links)
- Two-center overlap integrals, three dimensional adaptive integration, and prolate ellipsoidal coordinates (Q1028017) (← links)
- Solution of inhomogeneous Schrödinger equation with model pseudopotential (Q1051145) (← links)
- Generalized chirality and symmetry deficiency (Q1126929) (← links)
- Molecular Hartree-Fock equations for iteration-variation calculations in momentum space (Q1203426) (← links)
- Analytic gradients in the improved BCS method (Q1265811) (← links)
- Optimization techniques in energy calculations involving the Hartree-Fock density matrix (Q1321298) (← links)
- Macromolecular density matrices and electron densities with adjustable nuclear geometries (Q1360657) (← links)
- Extrapolation methods for improving the convergence of oligomer calculations to the infinite chain limit of quasi-one-dimensional stereoregular polymers. (Q1416381) (← links)
- Efficient and rapid numerical evaluation of the two-electron, four-center Coulomb integrals using nonlinear transformations and useful properties of sine and Bessel functions (Q1604433) (← links)
- A review on the derivation of the spin-restricted Hartree-Fock (RHF) self-consistent field (SCF) equations for open-shell systems. Description of different methods to handle the off-diagonal multipliers coupling closed and open shells (Q1611942) (← links)
- On the effectiveness of exponential type orbitals with hyperbolic cosine functions in atomic calculations (Q1694286) (← links)
- The \(J\)-method for the Gross-Pitaevskii eigenvalue problem (Q2049914) (← links)
- Coulomb repulsion, point-like nuclear charges, Dirac paradox, soft nuclear charge density and hypermultiplet nuclear repulsion (Q2353515) (← links)
- On quadratic bond-order decomposition within molecular orbital space (Q2375874) (← links)
- Combined open shell Hartree-Fock theory of atomic-molecular and nuclear systems (Q2385383) (← links)
- Calculation of multicenter electronic attraction, electric field and electric field gradient integrals of Coulomb potential over integer and noninteger \(n\) Slater orbitals (Q2485895) (← links)
- Rational approximants to evaluate four-center electron repulsion integrals for \(1s\) hydrogen Slater type functions (Q2567241) (← links)
- Iteration scheme for solving the system of coupled integro-differential equations for excited and ionized states of molecular systems (Q2633232) (← links)
- Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics (Q2955608) (← links)
- QUANTUM-CHEMISTRY STUDY OF SEMICONDUCTOR SYSTEMS: THE INITIAL OXIDATION OF THE (111)Si-H SURFACE (Q3106592) (← links)
- A Sparse Interpolation Algorithm for Dynamical Simulations in Computational Chemistry (Q3196660) (← links)
- Some Recent Advances in Density Matrix Theory (Q3268238) (← links)
- Hartree-Fock Equations with a Perturbing Field (Q3268239) (← links)
- Self-Consistent Field Theory for Open Shells of Electronic Systems (Q3268241) (← links)
- Correlated Orbitals for the Ground State of Heliumlike Systems (Q3268243) (← links)
- Mathematical Problems in the Complete Quantum Predictions of Chemical Phenomena (Q3268257) (← links)
- Approximate Methods in the Quantum Theory of Many-Fermion Systems (Q3274046) (← links)
- Analytic Hartree-Fock Wave Functions for the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mn>3</mml:mn><mml:mi>p</mml:mi></mml:math>-Shell Atoms (Q3274076) (← links)
- Band Theory, Valence Bond, and Tight-Binding Calculations (Q3280954) (← links)
- Perturbation Treatment of Hartree-Fock Equations (Q3287203) (← links)
- STRUCTURAL AND ELECTRONIC PROPERTIES OF DIPROPYL SULFIDE: A THEORETICAL INVESTIGATION (Q3430371) (← links)
- INVESTIGATION OF ELECTRONIC STRUCTURE OF A QUANTUM DOT USING SLATER-TYPE ORBITALS AND QUANTUM GENETIC ALGORITHM (Q3434325) (← links)
- Convergence analysis of adaptive DIIS algorithms with application to electronic ground state calculations (Q5034831) (← links)
- Converging self-consistent field equations in quantum chemistry – recent achievements and remaining challenges (Q5447902) (← links)
- Computer Programs for Electronic Wave-Function Calculations (Q5720111) (← links)
- A Generalized Self-Consistent Field Method (Q5818412) (← links)
- Analysis of the single reference coupled cluster method for electronic structure calculations: the full-coupled cluster equations (Q6093391) (← links)
- An overview of \textit{a posteriori} error estimation and post-processing methods for nonlinear eigenvalue problems (Q6095086) (← links)
- A bi-directional method for evaluating integrals involving higher transcendental functions. HyperRAF: a Julia package for new hyper-radial functions (Q6137363) (← links)
- Variational Characterization of Monotone Nonlinear Eigenvector Problems and Geometry of Self-Consistent Field Iteration (Q6139650) (← links)
