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Digitale Medien

A data-oriented CI program system (1987)

Sasaki, F. ; Tanaka, K. ; Noro, T. ; [weitere]

Springer

Theoretical chemistry accounts 72 (1987), S. 123-138

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Details

ISSN: 1432-2234

Schlagwort(e): Program system ; CI calculation ; Molecular electronic structure ; Genealogical data structure ; File manipulation language ; Data base

Quelle: Springer Online Journal Archives 1860-2000

Thema: Chemie und Pharmazie

Notizen: Abstract A program system has been developed for calculation of molecular electronic structure using the configuration interaction (CI) method. Emphasis is placed on the inherent genealogical data structure of the files which a program system produces. Based on this genealogy, a language is provided for users which allows easy and consistent manipulation of files in the new system. Users need only specify a file which contains the desired data, using this file manipulation language. If the desired file does not exist, the new system creates it automatically by calling appropriate modules. The new system may be regarded as a data base equipped with computational ability.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF00528135

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