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V.B.

Timings Comparison

Timings for methanol


Single point Energy calculations

Typical GAUSSIAN input:
%mem=24000000
#HF/6-31G* scf=tight

test of times on various machines

0 1
C
O 1 rco
H 2 roh 1 aoh
H 1 rh1 2 ach1 3 180.0
H 1 rh2 2 ach2 4 d2
H 1 rh2 2 ach2 4 -d2

rco 1.4
roh 0.95
rh1 1.081
rh2 1.087
aoh 109.5
ach1 107.2
ach2 112.1
d2 120.0


Times are wall-clock seconds for job to run. Gaussian 98 (IBM-RS6000-G98RevA.4) was used on a dedicated IBM RS6000/397 (AIX Version 4.2.1) with 1GB memory.
Level 6-31G* 6-311+G** cc-pVDZ aug-cc-pVDZ cc-pVTZ aug-cc-pVTZ
HF 12 16 14 26 277 1335
BLYP 26 55 36 82 283 1189
B3LYP 27 54 35 83 325 1402
B3PW91 28 55 36 86 316 1404
MP2FC 14 23 19 42 340 1717
MP2FU 14 23 18 43 346 1750
MP4FC 23 104 41 209 946 5278
CID 15 49 24 101 843 6222
CISD 17 57 27 119 876 6458
CCD 18 60 28 118 871 2816
QCISD 23 82 38 153 1130 12087
CCSD 29 113 47 221 1298 13147
QCISD(T) 31 158 57 307 1653 15168
CCSD(T) 36 191 67 380 1912 16073
basis functions 38 68 48 82 116 184
For a graph of part of the table above click here

Times for methods in which the basis set is defined as part of the method.
Level Time
AM13
PM36
G2840


Geometry optimization calculations

Typical GAUSSIAN input :
%mem=24000000
#HF/6-31G* opt=z-matrix optcyc=1 scf=tight

test of times on various machines

0 1
C
O 1 rco
H 2 roh 1 aoh
H 1 rh1 2 ach1 3 180.0
H 1 rh2 2 ach2 4 d2
H 1 rh2 2 ach2 4 -d2

rco 1.4
roh 0.95
rh1 1.081
rh2 1.087
aoh 109.5
ach1 107.2
ach2 112.1
d2 120.0
Times are wall-clock seconds for job to run. Gaussian 98 (IBM-RS6000-G98RevA.4) was used on a dedicated IBM RS6000/397 (AIX Version 4.2.1) with 1GB memory.
Level 6-31G* 6-311+G** cc-pVDZ aug-cc-pVDZ cc-pVTZ aug-cc-pVTZ
HF192925523641810
BLYP3875511193871689
B3LYP3974511224331924
B3PW913976511244221921
MP2FC2754421228654749
MP2FU275743124877  
MP4FC49128501008587123757  
CID34158643852667  
CISD38181724402933  
CCD44215824762983  
QCISD562901076712011  
CCSD65430371183636234224  
QCISD(T)72342581444871544820  
CCSD(T)880518817501081050390  
basis functions38684882116184
For a graph of this table click here

Times for methods in which the basis set is defined as part of the method.
Level Time
AM15
PM36
G2840