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• Large-scale SCF, DFT and local MP2 electronic structure calculations on clusters of inexpensive computers: Structures of phthalocyanines, and NMR shieldings in peptides.

Large-scale SCF, DFT and local MP2 electronic structure calculations on clusters of inexpensive computers: Structures of phthalocyanines, and NMR shieldings in peptides.

by Pulay, P.; Baker, J.; Wolinski, K.; Magyarfalvi, G.; Shirel, M. L.