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| = SCF energy and gradient calculated with ERI and Schwarz prescreeening = | == SCF energy and gradient calculated with ERI and Schwarz prescreeening == |
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| == Molecule : DNA-1, cc-pvDZ basis sets from EMSL, optimized for general contraction == | === Molecule : DNA-1, cc-pvDZ basis sets from EMSL, optimized for general contraction === |
= BDF Benchmark=
Contents
These data are used to evalulate BDF and also benchmark CPU and compilers.
SCF energy and gradient calculated with ERI and Schwarz prescreeening