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At the time when increasing numbers of chemists are being attracted
by the fascination of supposedly easy computing and associated
colourful imaging, this book appears as a counterpoint. The first
part focuses on fundamental concepts of quantum chemistry, covering
MCSCF theory, perturbation treatments, basis set developments,
density matrices, wave function instabilities to correlation
effects, and momentum space theory. The second part is devoted to
more practical studies, ranging from the characterisation of exotic
interstellar molecules, the accurate determination of spectroscopic
constants, excited states structures and EPR parameters through
photochemical and charge-transfer processes, cluster chemistry and
fullerenes, muonium chemistry, to the possible prediction of the
response of materials to electric fields in view of nonlinear
optical applications. Audience: Graduate students and researchers
whose work involves quantum chemistry, molecular physics, and
materials modelling.
Quantum mechanical calculations in physics, chemistry and biology
are widely recognized as useful interpretative and predictive
tools. Unfortunately, they are plagued by unfavorable convergence
limitations due to the use of finite linear combinations of basis
functions. With the current computer technologies, there is a
possible way out to the situation by solving numerically the
corresponding wave equations. The present interest and need for
numerical determination of electronic structure of atoms, diatomic
and poly atomic molecules led us to organize a NATO-ARW devoted to
these questions. The aim of the meeting was to provide a review of
the state of the art about techniques and applications. The
organizing committee consisted of Drs. G. Berthier, P. Claverie, M.
Defranceschi, J. Delhalle, H.J. Monkhorst and P. Pyykk6. It was a
great sorrow for us to be informed in January 88 of the death of
Professor P. Claverie who supported so enthusiastically the idea of
having such a meeting organized. The NATO Advanced Research Worshop
on : " Numerical Determination of the Electronic Structure of
Atoms, Diatomic and Poly atomic Molecules" was held at Versailles
(France) from April 17th till April 22th, 1988.
The goal of this volume is to bring together experts on numerical analysis, computer science and chemistry and produce homogenous contributions on ab initio quantum chemistry. The papers from the different communities collected in this volume are written in a language to be comprehensible to the others. This volume is of interest to applied mathematicians and quantum chemists.
Quantum mechanical calculations in physics, chemistry and biology
are widely recognized as useful interpretative and predictive
tools. Unfortunately, they are plagued by unfavorable convergence
limitations due to the use of finite linear combinations of basis
functions. With the current computer technologies, there is a
possible way out to the situation by solving numerically the
corresponding wave equations. The present interest and need for
numerical determination of electronic structure of atoms, diatomic
and poly atomic molecules led us to organize a NATO-ARW devoted to
these questions. The aim of the meeting was to provide a review of
the state of the art about techniques and applications. The
organizing committee consisted of Drs. G. Berthier, P. Claverie, M.
Defranceschi, J. Delhalle, H.J. Monkhorst and P. Pyykk6. It was a
great sorrow for us to be informed in January 88 of the death of
Professor P. Claverie who supported so enthusiastically the idea of
having such a meeting organized. The NATO Advanced Research Worshop
on : " Numerical Determination of the Electronic Structure of
Atoms, Diatomic and Poly atomic Molecules" was held at Versailles
(France) from April 17th till April 22th, 1988.
At the time when increasing numbers of chemists are being attracted
by the fascination of supposedly easy computing and associated
colourful imaging, this book appears as a counterpoint. The first
part focuses on fundamental concepts of quantum chemistry, covering
MCSCF theory, perturbation treatments, basis set developments,
density matrices, wave function instabilities to correlation
effects, and momentum space theory. The second part is devoted to
more practical studies, ranging from the characterisation of exotic
interstellar molecules, the accurate determination of spectroscopic
constants, excited states structures and EPR parameters through
photochemical and charge-transfer processes, cluster chemistry and
fullerenes, muonium chemistry, to the possible prediction of the
response of materials to electric fields in view of nonlinear
optical applications. Audience: Graduate students and researchers
whose work involves quantum chemistry, molecular physics, and
materials modelling.
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