The Dalton quantum chemistry program system
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منابع مشابه
The Dalton quantum chemistry program system
Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree-Fock, Kohn-Sham, multiconfigurational self-consistent-field, Møller-Plesset, configuration-interaction, and coupled-cluster levels of theory. Apart from the total energy, a wide variety of molecular properties may be calculated using these electronic-structure models. Molecular gra...
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Present molecular quantum theory is highly sophisticated, and has evolved dramatically. Software forms a basis for computational chemistry. However, it is not an easy task for an individual/group to develop a comprehensive new program package in ab initio quantum chemistry from scratch. Several years ago, we decided to accept this challenge. In view of the availability of such good programs as ...
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ژورنال
عنوان ژورنال: Wiley Interdisciplinary Reviews: Computational Molecular Science
سال: 2013
ISSN: 1759-0876
DOI: 10.1002/wcms.1172