Athlon XP 1500+, 1333 MHz, 266 MHz FSB, 2 GB PC2100 ECC DDR266 RAM, 40 GB IDE HDD, Windows 2000 Professional.

Pentium 4 2.2 GHz, P4B (Northwood), 512 Kb L2 cache, no HTT support, 2200 MHz, 400 MHz FSB, 512 MB PC800 RamBus RIMM RDRAM, 60 GB IDE HDD, Windows 2000 Professional.

Opteron 144, 1800 MHz, 333 MHz FSB (dual channel), 4 GB PC2700 ECC DDR333 RAM, 160 GB Serial ATA HDD, Windows 2003 x64 Enterprise Edition.

Test 1, single-point direct DFT (B3LYP) energy plus gradient for medium-size system (623 basis functions). View image

Test 2, single-point semiempirical (PM3) energy plus gradient for large system (540 atoms, 2160 basis functions). View image

Test 3, single-point direct MP2 energy for medium-size system (623 basis functions, the same system as one used for Test 1). View image

Test 4, single-point two-state MCQDPT2 energy with ISA energy denominators shift for small model system. View image

Test 5, single-point direct CASSCF(12,12) for medium-size system (retinal molecule, cc-pVDZ, 565 Cartesian basis functions) using ALDET code. View image

Test 6, single-point direct CIS energy plus gradient of first excited state of medium-size system (porphyrin molecule, cc-pVTZ (aug-cc on Nitrogens), 1130 Cartesian basis functions, D_2h group). Actually this should be a TDDFT run but GAMESS (US) does not support it as of now (Summer 2006). View image

Tests 1 and 3 demonstrate unknown bug (most likely, in ECP or 2-e integrals part) of WinGamess (and possible GAMESS (US) as well). Namely, both DFT and HF energies are inexact, as well as computed MP2 energy correction. The PC GAMESS gives correct results in all cases.

Test 6 demonstrates bug in WinGamess/GAMESS (US) DIIS CPHF solver code resulting in completely wrong energy gradient