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Benchmarks

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
Zn phthalocyanine
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

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