The CRYSTAL98 serial benchmarks consist of 9 tests, 6 Hartree-Fock and 3 Density-Funtional. The tests are

• A Chabazite crystal containing NH4 (RHF). ( input file)
• A ferroelectrically ordered ice crystal (RHF). ( input file)
• Lithium doped MgO slab with an oxygen vacancy (UHF). ( input file)
• An antiferromagnetic NiO crystal (UHF). ( input file)
• A TiO2 crystal (RHF). ( input file)
• A 128 atom LiF supercell with an F centre (UHF). ( input file)
• A Lithium crystal supercell (DFT). ( input file)
• A 5 layer lithium slab (DFT). ( input file)
• A TiO2 slab (DFT). ( input file)

This table lists the total elapsed times for the 9 tests. For these times to be meaningful they must be run on a completely idle machine, which is why we only have the numbers for a few systems. These numbers represent how long it takes to get the results from a run, which is more important than the CPU times for scheduling your work.

The elapsed times for the integrals relate to the CPU performance, whereas the (non-direct) SCF times depend more on the I/O performance than the CPU.

This table lists the total CPU times for the 9 tests. A detailed description of the machine and the times for the individual tests can be found via the links attached to the machine name.