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Revision 10 as of 2019-09-14 03:39:01

location: bdfbenchmark

= BDF Benchmark=

Contents

  1. Moelcules and basis sets used in benchmarks
  2. SCF energy and gradient : ERI and Schwarz prescreeening

These data are used to assess BDF and also benchmark CPU and compilers.

Moelcules and basis sets used in benchmarks

SCF energy and gradient : ERI and Schwarz prescreeening

Molecule 1 : DNA-1, cc-pvDZ, the basis sets are optimized for general contraction. Molecule 2 : BLC monomer, def2-SVP, the basis sets are optimized for general contraction. Molecule 2 : BLC monomer, def2-SVP, the basis sets are optimized for general contraction.