The GAMESS-UK-99 Benchmark
10 Typical QC Calculations
Module Basis (GTOs) Species
1. Direct- SCF 6-31G (227) Morphine
2. SCF 6-31G** (265) C6H3(NO2)3
3. DFT B3LYP 6-311G* (167) Cytosine
4. MCSCF CC-PVTZ (100) H2CO
5. Direct-CI CC-PVTZ (100) H2CO/H2+CO
6. CCSD(T) TZV+2d+1f (144) C4
7. MP2-geometry TZVP (105) H3SiNCO
8. SCF 2nd derivs. 6-311G** (144) C5H5N
9. MP2 2nd derivs. TZVP(C2d) (104) C4
10. Direct-MP2 6-31G* (130) Cytosine
Benchmark Time: 30.8 minutes on IBM p-series 690/pwr4 1.3 GHz