Table 4 Vertical singlet excitation energies
a in n ! π* transitions based on B3LYP
Molecule State
Best
b
CV(2)
c
P-CV(1)
c
SCF-CV(1) RSCF-CV(1) ΔSCF
1
A
00
6.81
5.38
6.80
6.86
5.86
5.76
2
B 1
4.59
4.92
6.01
5.34
4.91
4.69
A 2
5.11
5.17
7.20
6.26
5.10
5.15
3
B 3u
3.95
4.09
4.08
3.99
3.88
3.85
A u
4.81
4.74
5.49
5.30
4.52
4.63
B 2g
5.56
5.67
5.92
5.81
5.56
5.48
B 1g
6.6
6.40
7.92
7.78
6.20
6.38
4
B 1
4.55
4.37
4.94
4.72
4.19
4.14
A 2
4.91
4.68
5.50
5.29
4.46
4.54
5
B 1
3.78
3.74
4.50
3.99
3.64
3.55
A 2
4.31
4.26
5.75
5.29
3.96
4.15
A 2
5.77
5.55
5.93
5.67
5.44
5.35
6
B 3u
2.29
2.41
2.43
2.30
2.11
2.15
A u
3.51
3.59
4.13
4.02
3.38
3.48
B 1g
4.73
4.88
4.89
4.73
4.53
4.56
A u
5.5
5.20
5.22
5.16
4.92
4.96
B 2g
5.2
5.40
5.34
5.31
5.16
5.17
7
A 2
3.88
3.93
4.53
4.30
3.53
3.52
8
A 2
4.4
4.41
5.19
4.84
4.01
4.02
9
B 1g
2.76
2.54
2.78
2.62
2.52
2.40
A u
2.77
2.69
3.15
2.97
2.72
2.55
B 3u
5.64
5.47
6.82
6.18
5.40
5.40
10
A
00
5.63
5.58
6.85
6.42
5.32
5.28
11
A
00
5.69
5.59
6.94
6.43
5.33
5.31
12
A
00
5.72
5.60
6.94
6.37
5.33
5.34
13
A
00
4.87
4.78
7.56
5.90
4.92
4.83
A
00
5.26
5.17
7.32
6.43
5.58
–
d
14
A
00
4.82
4.74
6.75
5.73
4.78
4.59
A
00
6.16
5.63
6.66
6.64
5.96
5.82
15
A
00
4.80
4.66
6.83
5.74
4.75
4.54
A
00
6.10
5.75
8.03
6.75
5.84
6.07
A
00
6.56
5.85
6.88
6.76
6.15
–
d
16
A
00
5.12
5.01
5.86
5.52
4.85
4.91
A
00
5.75
5.49
6.66
6.02
5.80
5.63
RMSD
0.33
1.14
0.50
0.32
0.32
a
Energies in eV
b
Theoretical best estimates are from Schreiber et al. [73]
c
Tamm-Dancoff approximation [70]
d
Did not converge
Constricted Variational Density Functional Theory Approach to the. . .
81