期刊
THEORETICAL CHEMISTRY ACCOUNTS
卷 106, 期 5, 页码 339-351出版社
SPRINGER-VERLAG
DOI: 10.1007/s002140100285
关键词
configuration interaction; direct full configuration interaction; direct selected configuration interaction; configuration interaction expansion truncation
In order to identify ineffective and, hence, superfluous configurations in algorithmically generated configuration spaces, a direct configuration interaction (CI) method has been developed for determining completely general configurational expansions based on arbitrary determinantal configuration lists. While based on the determinantal ordering scheme of Knowles and Handy, our direct CI algorithm differs from previous ones by the use of the Slater-Condon expressions in direct conjunction with single and double replacements. A full, as well as a completely general selected, CI program has been implemented. With it, full configuration spaces of Ne, C,, CO and H2O with up to about 40 million determinants have been investigated. It has been found that, in all cases, fewer than 1% of the configurations in a natural-orbital-based configuration expansion reproduce the exact results within chemical accuracy.
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