Unlimited full configuration interaction calculations
- 15 August 1989
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 91 (4) , 2396-2398
- https://doi.org/10.1063/1.456997
Abstract
In very large full configuration interaction (full CI), nearly all of the CI coefficients are very small. Calculations, using a newly developed algorithm which exploits this fact, on NH3 with a DZP basis are reported, involving 2×108 Slater determinants. Such calculations are impossible with other existing full CI codes. The new algorithm opens up the opportunity of full CI calculations which are unlimited in size.Keywords
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