Molecule

 

Method

 

Dell Precision 420h

(PIII 933 MHz)

 

Dell Precision 330i

(P4 1.5 GHz)

 

 

 

CPU

Wall

 

CPU

Wall

Ethyleneb

Conv. RHF

 

4.9

4.9

 

3.3

3.3

 

Direct RHF

 

11.9

11.9

 

8.2

8.2

 

In-core RHF

 

4.9

4.9

 

4.5

4.5

 

RHF Gradient

 

9.4

9.4

 

6.1

6.1

 

RHF Hessian

 

41.4

41.4

 

27.9

27.9

 

UHF

 

6.5

6.5

 

4.2

4.2

 

Conv. MP2

 

7.3

7.3

 

4.8

4.8

 

Direct MP2

 

14.2

14.2

 

9.7

9.7

 

MP2 Gradient

 

19.5

19.5

 

12.1

12.1

 

MP2 Hessian

 

239.1

246.1

 

129.9

130.0

 

MP4(SDTQ)

 

40.5

40.6

 

29.3

29.3

 

SDCI

 

27.6

31.7

 

15.1

15.2

 

CCSD

 

37.7

41.6

 

20.0

20.3

 

CCSD(T)

 

71.2

75.2

 

46.6

46.6

 

QCISD

 

38.0

48.6

 

17.2

17.2

 

QCISD(T)

 

72.0

79.2

 

43.4

43.5

 

CASSCF

 

57.8

80.9

 

33.4

58.6

 

SVWN (LDA)

 

31.7

32.4

 

22.1

22.2

 

BLYP (NLDA)

 

57.0

57.1

 

33.2

33.2

 

 

 

 

 

 

 

 

Ethylenec

Conv. RHF

 

31.9

32.0

 

21.6

21.6

 

Direct RHF

 

119.4

119.9

 

77.3

77.4

 

RHF Gradient

 

94.2

95.3

 

54.7

54.8

 

RHF Hessian

 

659.8

662.0

 

398.6

398.8

 

Conv. MP2

 

227.1

252.7

 

226.0

348.5

 

Direct MP2

 

161.9

162.4

 

94.4

94.4

 

MP2 Gradient

 

270.7

284.5

 

133.3

136.3

 

 

 

 

 

 

 

 

18-crown-6d

Direct RHF

 

43,589.1

43,560.7

 

25,994.9

26,048.2

 

 

 

 

 

 

 

 

 

Total

 

45,946.7

46,022.9

 

27,499.2

27,676.9

 

(a)     Gaussian 98, revision A.7. All times are in seconds.  CPU times are the sum of the "user + system" contributions.

(b)     Ethylene, 16 electrons, 1Ag, D2h point group, Basis Set = 6-311++G**, (6-term d's)

(c)      Ethylene, 16 electrons, 1Ag, D2h point group, Basis Set=6-311++G(3df,3pd), (7-term f's, 5-term d's)

(d)      18-crown-6, C12H24O6, 144 electrons, Ci, Set=aug-cc-pVDZ, (5-term d’s)

(h)    Dual Intel® Pentium® III 933 MHz processor system with 512 KB L2 cache, 512  MB Rambus memory, 18 GB Ultra 160 disk, running Red Hat Linux release 7.0.

(i)      Intel® Pentium® 4 1.5 DHz processor system 512 MB Rambus memory, 18 GB Ultra 160 disk, running Red Hat Linux release 7.0.

 

Thanks to Dave Feller at Pacific Northwest National Labs for these numbers