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PQS ab initio peformance on a Intel Westmere based QS24-2930C-XW6
(6-core) QuantumCubeTM
(E = energy, G = gradient, OPT = geometry optimization, FREQ = frequency,
NMR = chemical shifts)
The table shows elapsed times (in minutes) for a representative sample of molecules and job types, with sizes ranging from 120 to over 1500 basis functions. 4- and 8-processor timings are given. Systems with no symmetry and large basis sets show the best scaling. Symmetric systems scale less well because serial tasks (matrix operations) have a larger relative importance.
| System & formula | Job type | Symm. | Nbf | 4 proc. | 8 proc. |
| lactic acid C3H6O3 |
B3PW91/DZVP2-DFT E + FREQ | C1 | 120 | 2.10 | 1.20 |
| Fe(CO)5 | B3LYP/m6-31G* OPTa(5) + FREQ | D3h | 186 | 4.10 | 0.00 |
| ClO2 | UHF/PC-3 OPTa(4) + FREQ | C2v | 192 | 7.50 | 3.90 |
| furan C4H4O |
RHF/cc-pvtz OPTa(6) + NMR | C2v | 206 | 2.80 | 1.50 |
| aspirin C9H8O4 |
RHF/6-31G* E+ FREQ | C1 | 211 | 2.50 | 1.40 |
| Aspartine C4H7NO4 |
B3LYP/TZVP OPTa(16)+FREQ+NMR+VCD | C1 | 213 | 23.00 | 13.00 |
| caffeine C8H10N4O2 |
B3LYP/6-31G* OPTa(8) | Cs | 230 | 5.90 | 3.00 |
| 9-BBN C8H15B |
OLYP/6-311G** OPTa(6)+FREQ+NMR | C2v | 252 | 6.70 | 4.40 |
| Cr(acac)3 C15H21O6Cr |
BLYP/LANL2DZ OPTa(8) + FREQ | D3 | 253 | 27.80 | 16.00 |
| helicene C26H16 |
B3LYP/3-21G OPTa(5) | C2 | 266 | 3.20 | 1.90 |
| Octanol C8H18O |
OLYP/TZVP OPTa(10) + COSMO(4) | C1 | 279 | 20.40 | 11.00 |
| aspirin C9H8O4 |
QCISD(T)/6-311G** E | C1 | 282 | - | 159.00 |
| (water)8 | B3LYP/6-311++G** OPTa(6) | C1 | 288 | 8.70 | 4.50 |
| Phenanthroline C12H8N2 |
B97-2/6-31G** OPTa(7)+FREQ+NMR | C2v | 300 | 14.10 | 7.70 |
| Mg6O13H122- | RHF/6-31G* E + NMR | Oh | 333 | 1.30 | 0.80 |
| α-pinene C10H16 |
RHF/6-311G(df,p) E | C1 | 346 | 1.40 | 0.80 |
| α-pinene C10H16 |
B3LYP/6-311G(df,p) E | C1 | 346 | 2.40 | 1.30 |
| 18-annulene C18H18 |
B3LYP/6-31G** OPTa(4) + NMR | D6h | 360 | 2.00 | 1.20 |
| (water)20 | RHF/6-31G* E + MP2 | C1 | 380 | 1.70 | 1.00 |
| porphine C20H14N4 |
B3LYP/6-31G* OPTa(6) | D2h | 388 | 5.00 | 2.70 |
| sucrose C12H22O11 |
BLYP/6-31G* E | C1 | 389 | 2.10 | 1.20 |
| sucrose C12H22O11 |
B3LYP/6-31G* OPTa(17) + FREQ | C1 | 389 | 78.90 | 42.20 |
| cadion C18H14N6O2 |
B3LYP/6-31G* E + G | C1 | 418 | 2.60 | 1.50 |
| Cr(acac)3 C15H21O6Cr |
UB3LYP/VDZP E | D3 | 423 | 3.40 | 1.90 |
| Si17H20 | B3LYP/6-31G** E + G | C2v | 423 | 2.10 | 1.20 |
| yohimbine C21H26N2O3 |
BLYP/6-31G* E | C1 | 442 | 3.00 | 1.60 |
| sucrose C12H22O11 |
RHF/6-31G** E + FREQ | C1 | 455 | 20.90 | 12.20 |
| C60 (buckyball) | BLYP/3-21G OPTa(8) + FREQ | Oh | 540 | 36.60 | 19.60 |
| phenylmitomycin C23H26N4O6 |
BVP86/SVP E + COSMO | C1 | 592 | 7.30 | 3.80 |
| α-pinene C10H16 |
RHF/6-311++G(3df,3p) E | C1 | 598 | 12.40 | 6.20 |
| α-pinene C10H16 |
B3LYP/6-311++G(3df,3p) E | C1 | 598 | 16.50 | 8.30 |
| taxol C47H51NO14 |
BVWN/3-21G E + NMR | C1 | 660 | 8.90 | 4.70 |
| Si3AlO4(OH)8Cu | B3LYP/VTZDP E | C1 | 664 | 17.80 | 9.00 |
| hexapeptide C16H28N6O6 |
RHF/6-311G** E + MP2 | C1 | 672 | 12.70 | 6.50 |
| (glycine)10 C20H32N10O11 |
RHF/6-31G* E + MP2 | C1 | 679 | 9.70 | 5.80 |
C32H16N8Zn |
B3LYP/6-31G** E | D4h | 719 | 2.60 | 1.50 |
| C54H18 | B97/6-31G* E + NMR | D6h | 846 | 10.60 | 5.80 |
| gram100 C30H54N8O8 | RHF/6-31G** E + NMR | C1 | 960 | 20.10 | 10.70 |
| C120 | BLYP/3-21G E | D2h | 1080 | 4.30 | 2.70 |
| yohimbine C21H26N2O3 |
OLYP/PC-2 E-FTC | C1 | 1144 | 18.40 | 10.30 |
| chlorophyll a C55H72N4O5Mg |
B3LYP/VDZP E + G | C1 | 1266 | 41.30 | 21.60 |
| C30H18O4(3) | UMP2/PC-2 E + MP2 | C1 | 1272 | - | 285.00 |
| taxol C47H51NO14 |
RHF/6-311G** E + MP2 | C1 | 1422 | 332.00 | 158.00 |
| calix[4]arene C32H32O4 |
RHF/cc-pvtz E + MP2 | C2h | 1528 | 132.00 | 68.20 |
a total number of contracted basis functions
b number of optimization cycles
c 100 atom fragment of gramicidin