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Several algorithms are considered which exhibit between linear and quadratic convergence using various approximations to the orbital Hessian. A prototype is developed to understand the computational expense of each approach. The optimal choice is found to be a conjugate\u2013gradient method preconditioned with a level\u2010shifted approximation to the orbital Hessian. This is a compromise between efficiency, stability, and low memory usage. Sample benchmarks on two parallel supercomputers are also reported. \u00a9 1995 John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540161010","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T01:06:56Z","timestamp":1104628016000},"page":"1291-1300","source":"Crossref","is-referenced-by-count":28,"title":["Approaches to large\u2010scale parallel self\u2010consistent field calculations"],"prefix":"10.1002","volume":"16","author":[{"given":"Adrian T.","family":"Wong","sequence":"first","affiliation":[]},{"given":"Robert J.","family":"Harrison","sequence":"additional","affiliation":[]}],"member":"311","published-online":{"date-parts":[[2004,9,7]]},"reference":[{"key":"e_1_2_1_2_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540030314"},{"key":"e_1_2_1_3_2","doi-asserted-by":"publisher","DOI":"10.1146\/annurev.pc.45.100194.003203"},{"key":"e_1_2_1_4_2","doi-asserted-by":"publisher","DOI":"10.1007\/BF01113269"},{"key":"e_1_2_1_5_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540160108"},{"key":"e_1_2_1_6_2","unstructured":"R. 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