Chemistry Reference
In-Depth Information
Table 3
Basis Set Convergence of First Six Singlet Excitation Energies (in eV) and Oscillator Strengths (Length Gauge) of Naphthalene
a
Basis Set
b
1
1
B
3
u
1
1
B
2
u
(Osc. Str.)
2
1
A
g
1
1
B
1
g
2
1
B
3
u
(Osc. Str.)
1
1
A
u
N
bf
CPU (s)
SV
4.352
4.246 (0.0517)
6.084
5.254
5.985 (1.1933)
6.566
106
24
SV(P)
4.272
4.132 (0.0461)
5.974
5.149
5.869 (1.1415)
6.494
166
40
6-31G*
4.293
4.154 (0.0453)
6.021
5.185
5.902 (1.1029)
7.013
166
40
SVP
4.262
4.125 (0.0466)
5.960
5.136
5.852 (1.1402)
6.505
190
48
aug-SV(P)
4.213
4.056 (0.0417)
5.793
4.993
5.666 (1.1628)
5.338
266
168
TZVP
4.209
4.051 (0.0424)
5.834
5.030
5.715 (1.1455)
6.215
408
408
TZVPP
4.208
4.050 (0.0425)
5.830
5.027
5.711 (1.1464)
6.231
480
568
cc-pVTZ
4.222
4.064 (0.0427)
5.870
5.061
5.747 (1.1355)
6.062
470
528
aug-TZVP
4.193
4.031 (0.0407)
5.753
4.957
5.622 (1.1402)
5.141
608
2000
aug-TZVP/RI
4.193
4.031 (0.0407)
5.752
4.957
5.621 (1.1401)
5.142
608
400
QZVP
4.197
4.036 (0.0416)
5.788
4.989
5.667 (1.1569)
5.672
1000
6104
aug-QZVP
4.192
4.029 (0.0406)
5.748
4.954
5.616 (1.1330)
5.071
1350
28216
Expt.
c
3.97, 4.0 4.45, 4.7 (0.102, 0.109) 5.50, 5.52 5.28, 5.22 5.63, 5.55, 5.89 (1.2, 1.3) 5.6
a
Calculations were performed on a single processor of a 2.4-GHz Opteron Linux workstation with the PBE functional (the ground-state structure was
optimized at the PBE/TZVP/RI-level).
b
The basis set acronyms are defined in the text.
c
Experimental results were taken from Ref. 200.
