Page 9 - Strategies and Applications in Quantum Chemistry From Molecular Astrophysics to Molecular Engineer

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An application of the half-projected Hartree-Fock model to the direct
determination of the lowest singlet and triplet excited states of molecular systems
Y.G. Smeyers, P. Fernandez-Serra and M.B. Ruiz 175

FSGO Hartree-Fock instabilities of hydrogen in external electric fields
J.M. André, G, Hardy, D.H. Mosley and L. Piela 189

Electronic charge density of quantum systems in the presence of an electric field:
a search for alternative approaches
G.P. Arrighini and C. Guidotti 203

How much correlation can we expect to account for in density functional calculations ?
Case studies of electrostatic properties of small molecules
J. Weber, P. Jaber, P. Gulbinat and P.Y. Morgantini 219

Applications of nested summation symbols to Quantum Chemistry:
formalism and programming techniques
R. Carbó and E. Besalú 229

Applications to Physical Phenomena 249

Vibrational modulation effects on EPR spectra
V. Barone, A. Grand, C. Minichino and R. Subra 251

Ab initio calculations of polarizabilities in molecules:
some proposals to this challenging problem
M. Tadjeddine and J.P. Flament 261

Coupled Hartree-Fock approach to electric hyperpolarizability tensors in benzene
P. Lazzeretti, M. Malagoli and R. Zanasi 279
Second order static hyperpolarizabilities of insaturated polymers
D. Hammoutene, G. Boucekkine and A. Boucekkine 297
An ab-initio study of the magnetic properties of the isoelectronic series
and
M. Nait Achour, A. Boucekkine and R. Lissillour 313

CI calculations of miscellaneous spectroscopic observables
for the and states
G. de Brouckere 319

Theoretical treatment of state-selective charge-transfer processes -
as a case study
M.C. Bacchus-Montabonnel 333
An ab-initio study of the lowest 1,3 states of BH.
Quasi-diabatic curves and vibronic couplings
M. Persico, R. Cimiraglia and F. Spiegelmann 349