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An efficient algorithm for the calculation of phase envelopes of fluid mixtures

✍ Scribed by Sergio E. Quiñones-Cisneros; Ulrich K. Deiters

Book ID
116484568
Publisher
Elsevier Science
Year
2012
Tongue
English
Weight
761 KB
Volume
329
Category
Article
ISSN
0378-3812

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## Abstract We present the parallel version of a previous serial algorithm for the efficient calculation of canonical MP2 energies (Pulay, P.; Saebo, S.; Wolinski, K. Chem Phys Lett 2001, 344, 543). It is based on the Saebo–Almlöf direct‐integral transformation, coupled with an efficient prescreeni