Table 3. The detailed description of each jobs selected for Gaussian 98 benchmark. All the input files are utilized
as-is (i.e. original %mem= settings). All computations are done with single-CPU for all machines.
|
Test |
Molecular stoichiochemistry and symmetry |
Theory |
Basis set |
NBFa |
Job type |
Remark |
|
322-1 |
C60 (Ih /C2h) |
RHF |
STO-3G |
300 |
optimization |
|
|
322-2 |
frequency |
|||||
|
322-3 |
frequency |
numerical |
||||
|
338 |
neopentane C5H12 (D2) |
RB3LYP |
6-31G(df,dp) |
242 |
optimization |
|
|
339 |
Na(H2O)4+ (S4) |
RB3LYP |
6-31G(df,dp) |
202 |
optimization |
|
|
364 |
C20H20 (C2h) |
RHF |
6-311G** |
480 |
single point |
SCF=tight |
|
397 |
Valinomycin C54H90N6O18 (C1) |
RB3LYP |
3-21G |
882 |
force |
|
|
415-1 |
fluoroethylene CH3CH2F (Cs) |
RMP2/full |
6-311G(df,dp) |
108 |
single point/ |
molecule |
|
415-2 |
UMP2/full |
NMR |
cation |
|||
|
420-1 |
trimethylsilylacetylene |
RMP2/FC b |
6-311G(2df,p) |
248 |
single point |
|
|
420-2 |
C5H10Si (C3) |
single point |
full int sort |
|||
|
424-1 |
toluene C7H8 (Cs) |
RMP2/FC |
6-31G* |
114 |
frequency |
|
|
424-2 |
frequency |
full int sort |
||||
|
438 |
C14 (D7h /C2v) |
RB3LYP-TD |
6-31G(d) |
210 |
single point |
10 states |
|
439-1 |
fluoradenide C19H11 (C2v) |
RHF |
6-31+G* |
383 |
optimization |
|
|
439-2 |
frequency |
|||||
|
447-1 |
Ca(C5H5)+ (Cs) |
MPW1PW91 |
6-311+G* |
168 |
optimization |
|
|
447-2 |
frequency |
|||||
|
559-4 |
water dimer counterpoise (Cs) |
RHF |
3-21G |
26 |
frequency |
energy only |
|
560-4 |
water dimer counterpoise (Cs) |
RMP2/FC |
3-21G |
26 |
frequency |
energy only |
|
561-4 |
water dimer counterpoise (Cs) |
RB3LYP |
3-21G |
26 |
frequency |
energy only |
a Number of the basis functions.
b Frozen-core MP2.