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Contracted Gaussian basis sets for molecular calculations are derived from uncontracted (12,8) and (12,9) sets for the neutral second row atoms, Z=11–18, and for the negative ions P−, S−, and Cl−. Calculations on...

Materie / parole chiave: Electronegativity; Density functional theory; Time-dependent density functional theory; Atom (system on chip); Functional theory; Orbital-free density functional theory; Molecule; Atoms in molecules; Density matrix; Comp...

A contracted Gaussian basis set (6-311G**) is developed by optimizing exponents and coefficients at the Mo/ller–Plesset (MP) second-order level for the ground states of first-row atoms. This has a triple split in the v...