More on basis set quality tests | Zendy

Robertson Donald D. | Zendy; Smith Vedene H. | Zendy; Thakkar Ajit J. | Zendy

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More on basis set quality tests

Author(s) -

Robertson Donald D.,

Smith Vedene H.,

Thakkar Ajit J.

Publication year - 1987

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.560320403

Subject(s) - measure (data warehouse) , basis (linear algebra) , quality (philosophy) , base (topology) , basis set , set (abstract data type) , statistical physics , helium , hartree–fock method , physics , mathematics , quantum mechanics , computer science , data mining , mathematical analysis , molecule , geometry , programming language

The quality measure δ of Sordo and Pueyo is computed for 94 orbital basis sets for the atomic helium Hartree‐Fock problem and compared with various information theoretic quality measures reported previously by us for this data base. δ is in error often enough that it is unlikely to be a useful general purpose measure.

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