WebProp: Web interface forab initio calculation of molecular one-electron properties
نویسندگان
چکیده
منابع مشابه
Accurate Ab Initio Calculation of Molecular Constants
Molecular constants have been computed for the ground states 2∏ of 17OH and 1Σ of 107AgH+. The valence-bond method and advanced computational technique were used to perform all-electron ab initio calculation of molecular electronic structures. The basic idea behind the model is to introduce the molecular wave functions in terms of Hartree-Fock many-electron atomic determinants. Full configurati...
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ژورنال
عنوان ژورنال: Journal of Computational Chemistry
سال: 2007
ISSN: 0192-8651,1096-987X
DOI: 10.1002/jcc.20802