This chapter presents the Hartree-Fock method with an emphasis on computing the energies of selected closed-shell atoms.

The local aromaticities of the six-membered rings in the two lowest-lying singlet states of [n]acenes (n = 6-9) have been assessed by means of three probes of local aromaticity based on structural, magnetic, and electron delocalization properties. Important differences between the local aromaticities of the closed-shell and diradical singlet electronic states are found. Thus, while the inner ri...

This chapter presents the Hartree-Fock method with an emphasis on computing the energies of selected closed-shell atoms.

A selective Pd probe is described, which shows fluorometric and colorimetric responses towards both Pd(2+) ions and Pd(0)-complexes with excellent sensitivity and potential application. The fluorescence quenching effect of Pd(2+) is inhibited by filling up d-orbitals after the reduction from Pd(2+) (open-shell) to Pd(0) (closed-shell).

Ab initio molecular dynamics is used to study deformations of sodium clusters at temperatures 500 · · · 1100 K. Open-shell Na14 cluster has two shape isomers, prolate and oblate, in the liquid state. The deformation is stabilized by opening a gap at the Fermi level. The closed-shell Na8 remains magic also at the liquid state. Typeset using REVTEX

S2 CASPT2/CASSCF vs. FCI Benchmark S20 S2.1 Computational Details . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . S20 S2.2 Closed-Shell vs. Open-Shell Characterization . . . . . . . . . . . . . . . . . . . S21 S2.3 Ground State Geometries of Diand Triatomic Molecules . . . . . . . . . . . . S23 S2.4 Excited State Energies of Diand Triatomic Molecules . . . . . . . . . . . . . . ...