Quantum Mechanical Computational and Analysis Tools
Parallel GAMESS Test Suite
- Benchmark 1: Azaindole with one water molecule, MCSCF
- This example is from the paper Gordon, M.S.; Chaban, G.M. "The Ground and Excited State Hydrogen Transfer Potential Energy Surface in 7-Azaindole", J. Phys. Chem., 1998.
The structure is the water assisted proton transfer transition state in the first excited singlet state, from Figure 6 of the above-mentioned paper. The system has 190 basis functions. The ten electron, nine orbital pi orbital active space leads to a total of 15,876 determinants including 5,292 singlet states.
- The run requires 1050 Mbytes of disk space.
- This run takes 21209 seconds on a RS/6000-J50
- Image of Azaindole
- Benchmark 2: Firefly Luciferin, RHF energy
- This example is from the paper, White, E.H.; Capra, F.; McElroy, W.D., J. Am. Chem. Soc., 83, 2402-3(1961).
- The single point energy of luciferin is computed (113 atoms) at rhf/6-31g(d)
at an RHF/AM1 geometry. This is 294 atomic orbitals
- The run requires 4000 MBytes of disk space
- This run takes 6713 seconds on a RS/6000-J50
- Image of Luciferin
- Benchmark 3: Taxol, RHF gradient
- For the details of the isolation of this natural product and structure, see Wani, M.C., et al., J. Am. Chem. Soc., 93, 2325-2327(1971).
- For total synthesis of taxol, see Nicolaou, K.C., et al., J. Am. Chem. Soc., 117, 615-23(1995).
- For a popular summary of the research surrounding Taxol, see Borman, S. Chem. Eng. News, 1991, page 11.
- This calculation is a 6-31g(d) RMS gradient
- This run takes 1260 minutes on 4 Sun E450 300 MHz nodes (1 May 98)
- This run takes 237 seconds on a RS/6000 m350 (13 Mar 95)
- Image of Taxol
- Benchmark 4: TiCp2, RHF+MP2 gradient
- This structure is taken from the paper, Bode, B.M.; Gordon, M.S. "The catalyzed hydrosilation reaction: substituent effects", Theor. Chem. Acc., 1998.
- This calculation is a ECP RHF+MP2 gradient (6-31g(d), ECP heavies)
- This run takes 9560 seconds on a RS/6000-J50
- This run requires 2600 Mbytes of disk space.
- Image of TiCp2