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| == Moelcules and basis sets used in benchmarks == ||Molecule || Basis sets|| Natoms || NBFs|| ||DNA-1 || cc-pVDZ || 120 || 2100 || |
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| Molecule : DNA-1, cc-pvDZ basis sets from EMSL, optimized for general contraction | 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. |
= BDF Benchmark=
Contents
These data are used to assess BDF and also benchmark CPU and compilers.
Moelcules and basis sets used in benchmarks
Molecule
Basis sets
Natoms
NBFs
DNA-1
cc-pVDZ
120
2100
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.