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Modern Electronic Structure Theory
TLDR
At this point, we have more or less exhausted the list of electronic structure problems we can solve by hand. Expand
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Coherent X‐Ray Scattering for the Hydrogen Atom in the Hydrogen Molecule
The x‐ray form factors for a bonded hydrogen in the hydrogen molecule have been calculated for a spherical approximation to the bonded atom. These factors may be better suited for the least‐squaresExpand
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Reduced Density Matrices in Quantum Chemistry
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Configuration interaction calculations on the nitrogen molecule
A contracted Gaussian basis set capable of describing about 63% of the correlation energy of N2 has been used in a detailed configuration-interaction calculation. Second-order perturbation theoryExpand
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One- and two-electron integrals over cartesian gaussian functions
A formalism is developed which allows overlap, kinetic energy, potential energy and electron repulsion integrals over cartesian Gaussian functions to be expressed in a very compact form involvingExpand
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Basis Set Selection for Molecular Calculations
The quantum chemistry literature containa references to a plethora of basis seta, currently numbering almost 100. While professional quantum chemists might become familiar with several dozen of theseExpand
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Distribution of effectively unpaired electrons
Abstract The density of effectively unpaired electrons employed recently by the authors [J. Am. Chem. Soc. 122 (2000) 186] is identical with the distribution D( r ) of `odd' electrons proposed muchExpand
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