The construction and interpretation of MCSCF wavefunctions. (multiconfiguration self-consistent field)
Article Abstract:
The design of multiconfiguration self-consistent field (MCSCF) wavefunctions is of interest for problems having to do with computation of multiple electronic states and chemical reactions and interpretation of resulting orbitals and configurations. The MCSCF method offers the most general approach for these computations. Localized orbitals are good for selecting appropriate active space and for understanding computed results. Computational procedures for optimizing wavefunctions and recovery techniques for dynamical correlation energy have been reviewed.
Publication Name: Annual Review of Physical Chemistry
Subject: Chemistry
ISSN: 0066-426X
Year: 1998
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Quantum mechanics of dissipative systems
Article Abstract:
The theoretical and application aspects on various perturbative formulations, especially those that are exact upto second-order but nonequivalent in high-order system-bath coupling contributions are examined. The importance of correlated driving and disspation effects is also highlighted not only on the dynamics under strong external field driving, but also in the calculation of field-free correlation and response functions.
Publication Name: Annual Review of Physical Chemistry
Subject: Chemistry
ISSN: 0066-426X
Year: 2005
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Monte Carlo methods in electronic structures for large systems
Article Abstract:
Electronic structure determination of large molecular systems employing Quantum Monte Carlo method is reviewed. Data on the structure of molecular systems ranging from 10 electron positrons to 120 electron C(sub)20 isomers, to silicon crystal structures made of 250 atoms and 1000 valence electrons are presented.
Publication Name: Annual Review of Physical Chemistry
Subject: Chemistry
ISSN: 0066-426X
Year: 2000
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