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| BDF Benchmark. These data are used to evalulate BDF and also benchmark CPU and compilers. | = BDF Benchmark= <<TableOfContents(4)>> |
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| = SCF energy and gradient calculated with ERI and Schwarz prescreeening = | These data are used to assess BDF and also benchmark CPU and compilers. == Moelcules and basis sets used in benchmarks == |
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| == Molecule : DNA-1, cc-pvDZ basis sets from EMSL, optimized for general contraction == | ||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. |
= 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.