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The semi-Ab initio (SA) approach to chemistryDEWAR, M. J. S.Organic mass spectrometry. 1993, Vol 28, Num 4, pp 305-310, issn 0030-493XArticle

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CECAM Workshop on Linear-scaling ab initio calculations: applications and future directionsJournal of physics. Condensed matter (Print). 2008, Vol 20, Num 29, issn 0953-8984, 290301.1-294215.8 [124 p.]Conference Paper

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A program system for ab initio MO calculations on vector and parallel processing machines. III: Integral reordering and four-index transformationWIEST, R; DEMUYNCK, J; BENARD, M et al.Computer physics communications. 1991, Vol 62, Num 1, pp 107-124, issn 0010-4655, 18 p.Article