Isaiah Shavitt: A Memorial Festschrift from Theoretical Chemistry Accounts

Front Matter....Pages i-vii
Isaiah Shavitt: Computational chemistry pioneer....Pages 1-7
Wave function analysis with Shavitt graph density in the graphically contracted function method....Pages 9-20
Aspects of size extensivity in unitary group adapted multireference coupled cluster theories: the role of cumulant decomposition of spin-free reduced density matrices....Pages 21-43
Unitary group approach to the many-electron correlation problem: spin-dependent operators....Pages 45-60
Efficient evaluation of exchange integrals by means of Fourier transform of the 1/r operator and its numerical quadrature....Pages 61-67
The Wuppertal multireference configuration interaction (MRD-CI) program system....Pages 69-80
Finite-temperature full configuration interaction....Pages 81-89
Massively parallel spin–orbit configuration interaction....Pages 91-99
Spin – orbit DFT with analytic gradients and applications to heavy element compounds....Pages 101-107
Atomic three- and four-body recurrence formulas and related summations....Pages 109-115
Biconfluent Heun equation in quantum chemistry: Harmonium and related systems....Pages 117-127
Construction of complex STO-NG basis sets by the method of least squares and their applications....Pages 129-140
SDS: the ‘static–dynamic–static’ framework for strongly correlated electrons....Pages 141-152
Singlet–triplet separations of di-radicals treated by the DEA/DIP-EOM-CCSD methods....Pages 153-165
Comparison of one-dimensional and quasi-one-dimensional Hubbard models from the variational two-electron reduceddensity- matrix method....Pages 167-175
Performance of density functionals for computation of core electron binding energies in first-row hydrides and glycine....Pages 177-185
A comparison of singlet and triplet states for one- and two-dimensional graphene nanoribbons using multireference theory....Pages 187-193
Mechanisms of f–f hypersensitive transition intensities of lanthanide trihalide molecules: a spin–orbit configuration interaction study....Pages 195-208
Heats of formation of the amino acids re-examined by means of W1-F12 and W2-F12 theories....Pages 209-217
Theoretical studies of the excited states of p-cyanophenylalanine and comparisons with the natural amino acids phenylalanine and tyrosine....Pages 219-233
Anomeric effects in fluoro and trifluoromethyl piperidines: a computational study of conformational preferences and hydration....Pages 235-244
σ–σ and σ–π pnicogen bonds in complexes H2XP:PCX, for X = F, Cl, OH, NC, CN, CCH, CH3, and H....Pages 245-249
The second-order Ehrenfest method....Pages 251-265
Steric and electrostatic effects on photoisomerization dynamics using QM/MM ab initio multiple spawning....Pages 267-275
Effects of the second hydration shell on excited-state multiple proton transfer: dynamics simulations of 7-azaindole: (H2O)1–5 clusters in the gas phase....Pages 277-289
....Pages 291-300