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.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References and notes
Kashiwagi H (1974) Center News of Hokkaido University Computing Center 6 10–23 (in Japanese)
Diercksen GHF (1982) Comput Phys Commun 25: 1–6
OS/VS Virtual Storage Access Method (VSAM) Programmer's Guide GC26-3838-3, IBM Corporation (1978)
JAMOL3 is registered as one of the library programs at the Computing Center of the Institute for Molecular Science
Shavitt I (1977) Int J Quantum Chem 11S: 131–148
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Sasaki, F., Tanaka, K., Noro, T. et al. A data-oriented CI program system. Theoret. Chim. Acta 72, 123–138 (1987). https://doi.org/10.1007/BF00528135
Received:
Revised:
Accepted:
Issue Date:
DOI: https://doi.org/10.1007/BF00528135