Efficient and Accurate Fragmentation Methods
نویسندگان
چکیده
منابع مشابه
Efficient and accurate fragmentation methods.
Conspectus Three novel fragmentation methods that are available in the electronic structure program GAMESS (general atomic and molecular electronic structure system) are discussed in this Account. The fragment molecular orbital (FMO) method can be combined with any electronic structure method to perform accurate calculations on large molecular species with no reliance on capping atoms or empiri...
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ژورنال
عنوان ژورنال: Accounts of Chemical Research
سال: 2014
ISSN: 0001-4842,1520-4898
DOI: 10.1021/ar500097m