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Basis set selection for molecular calculations
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R. A. Poirier, R. E. Kari, and I. G. Csizmadia: Handbook of Gaussian Basis Sets, Verlag Elsevier, Amsterdam, Oxford, New York, Tokyo 1985. 674 Seiten, Preis: Dfl. 395,—.
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Chemical Applications of Atomic and Molecular Electrostatic Potentials
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Non-empirical Pair Potentials for the Interaction Between Amino Acids
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Ab Initio Studies on Zeolites and Related Catalysts
inferred← citeshttps://doi.org/10.1007/978-1-4684-6360-6_11openalex-snapshot
Computational Techniques for Many-Electron Systems Using Single Configuration Wavefunctions
inferred← citeshttps://doi.org/10.1007/978-3-030-67262-1_5openalex-snapshot
Basis Sets for Correlated Methods
inferred← citeshttps://doi.org/10.1007/978-3-030-67262-1_7openalex-snapshot
Basis Sets for Heavy Atoms
inferred← citeshttps://doi.org/10.1007/978-3-031-85697-6_14openalex-snapshot
A GPU Implementation of McMurchie-Davidson Algorithm for Two-Electron Repulsion Integral Computation
inferred← citeshttps://doi.org/10.1007/978-3-319-04334-0_5openalex-snapshot
Peculiarities and Problems of Water Decontamination
inferred← citeshttps://doi.org/10.1007/978-3-322-92685-2_3openalex-snapshot
Typische Modelle und Programme
inferred← citeshttps://doi.org/10.1007/978-3-642-32753-7_3openalex-snapshot
Applying Conventional Ab Initio and Density Functional Theory Approaches to Electric Property Calculations. Quantitative Aspects and Perspectives
inferred← citeshttps://doi.org/10.1007/978-3-642-58150-2_7openalex-snapshot
Accurate Calculations and Calibration
inferred← citeshttps://doi.org/10.1007/978-3-642-58179-3_9openalex-snapshot
Experimental Momentum-Space Chemistry by (e, 2e) Spectroscopy
inferred← citeshttps://doi.org/10.1007/978-3-642-61478-1_3openalex-snapshot
Ab-Initio Approaches to the Quantum-Mechanical Treatment of periodic Systems
inferred← citeshttps://doi.org/10.1007/978-3-642-75679-5_2openalex-snapshot
Quantum Chemical Methods for Calculating Potential Energy Surfaces
inferred← citeshttps://doi.org/10.1007/978-94-007-0919-5_9openalex-snapshot
Practical Aspects of Quantum Monte Carlo for the Electronic Structure of Molecules
inferred← citeshttps://doi.org/10.1007/978-94-009-0039-4_3openalex-snapshot
Practical Ab Initio Methods for Molecular Electronic Structure Studies. I. An Overview
inferred← citeshttps://doi.org/10.1007/978-94-009-0039-4_4openalex-snapshot
Practical Ab Initio Methods for Molecular Electronic Structure Studies. II. Finite Basis Sets and the Algebraic Approximation
inferred← citeshttps://doi.org/10.1007/978-94-009-0039-4_6openalex-snapshot
Practical Ab Initio Methods for Molecular Electronic Structure Studies. IV. Relativistic Many-Body Perturbation Theory
inferred← citeshttps://doi.org/10.1007/978-94-009-0227-5_23openalex-snapshot
Distributed Gaussian Basis Sets: Some Recent Results and Prospects
inferred← citeshttps://doi.org/10.1007/978-94-009-2219-8_2openalex-snapshot
Independent Electron Models: Hartree-Fock for Many-Electron Atoms
inferred← citeshttps://doi.org/10.1007/978-94-009-2329-4_15openalex-snapshot
A Momentum Space Approach to Improve ab initio Hartree-Fock Results Based on the LCAO-GTF Approximation
inferred← citeshttps://doi.org/10.1007/978-94-009-2329-4_9openalex-snapshot
The Development of an Efficient Numerical Orbital Algorithm for Polyatomic Systems: A Review of the Various Options
inferred← citeshttps://doi.org/10.1007/978-94-011-3032-5_2openalex-snapshot
Independent Electron Models: Hartree-Fock for Many-Electron Atoms
inferred← citeshttps://doi.org/10.1007/978-981-19-4421-5_8openalex-snapshot
Basis Set Convergence and Extrapolation of Connected Triple Excitation Contributions (T) in Computational Thermochemistry: The W4-17 Benchmark with Up to k Functions
inferred← citeshttps://doi.org/10.1007/bf00528015openalex-snapshot
Dynamic polarizabilities and Rydberg states of open shell atomic systems
inferred← citeshttps://doi.org/10.1007/bf00529034openalex-snapshot
Energy optimized Gaussian basis sets for the atoms Tl-Rn
inferred← citeshttps://doi.org/10.1007/bf00647266openalex-snapshot
N2O4 complexes with electron donor molecules. An STO-3G study
inferred← citeshttps://doi.org/10.1007/bf00745613openalex-snapshot
Quantum chemical study of molecular ion complexes with hydrogen bonds (Review)
inferred← citeshttps://doi.org/10.1007/bf00748044openalex-snapshot
Pathway of the enantiomerization of the sulfurane SF4
inferred← citeshttps://doi.org/10.1007/bf00753040openalex-snapshot
Molecular structure and global description of the potential energy surface
inferred← citeshttps://doi.org/10.1007/bf01113061openalex-snapshot
Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties
inferred← citeshttps://doi.org/10.1007/bf01113377openalex-snapshot
Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties
inferred← citeshttps://doi.org/10.1007/bf01113432openalex-snapshot
Medium-size Gaussian basis sets for hydrogen through argon
inferred← citeshttps://doi.org/10.1007/bf01116551openalex-snapshot
Gradient optimization of polarization exponents inab initio MO calculations on H2SO ? HSOH and CH3SH ? CH2SH2
inferred← citeshttps://doi.org/10.1007/bf01118568openalex-snapshot
Influence of the counterpoise correction on the optimized relative degrees of freedom in the H-bonded complex water-formamide
inferred← citeshttps://doi.org/10.1007/bf01122431openalex-snapshot
Comparison of the Hartree-Fock, M�ller-Plesset, and Hartree-Fock-Slater method with respect to electrostatic properties of small molecules
inferred← citeshttps://doi.org/10.1007/bf01127101openalex-snapshot
Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties
inferred← citeshttps://doi.org/10.1007/bf02399885openalex-snapshot
Theory of63Cu nuclear quadrupole interaction in cuprite
inferred← citeshttps://doi.org/10.1007/s00214-009-0699-5openalex-snapshot
The optimum contraction of basis sets for calculating spin–spin coupling constants
inferred← citeshttps://doi.org/10.1007/s00214-010-0877-5openalex-snapshot
Electric multipole moments, polarizability, and hyperpolarizability of xenon dihydride (HXeH)
inferred← citeshttps://doi.org/10.1007/s00214-015-1670-2openalex-snapshot
Unconventional bond functions for quantum chemical calculations
inferred← citeshttps://doi.org/10.1007/s00214-016-1854-4openalex-snapshot
Experimental and first-principles IR characterization of quercetin adsorbed on a silica surface
inferred← citeshttps://doi.org/10.1007/s00214-018-2386-xopenalex-snapshot
Atomic orbitals revisited: generalized hydrogen-like basis sets for 2nd-row elements
inferred← citeshttps://doi.org/10.1007/s00723-008-0161-1openalex-snapshot
Analysis of NMR shifts of high-spin cobalt(II) pyrazolylborate complexes
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