ISSN:
1432-2234
Keywords:
Discius algorithm
;
Configuration interaction
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary A modified version of the Direct Selected Configuration Interaction Using Strings (DISCIUS) code is presented. From a series of test calculations it is shown that the string-based direct-CI algorithm is also very efficient in larger examples than the ones we showed in our former version. The performance of this new code with respect to the computer time is reasonable as well as its storage requirements. Hence, we present a new tool able to treat more than 106 determinants of a variational space that does not have a defined structure, i.e. a selected or any way truncated CI.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01113870
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