The Electronic Structure of Short Carbon Nanotubes: The Effects of Correlation

Table 3

CAS-CI and the NEVPT2 energies in kJ mol⁻¹ for the class of nanotubes , with even and odd. All possible states for a CAS of two electrons in two orbitals have been calculated.

n∖p	State	1		3		5		7
		CAS-CI	NEVPT2	CAS-CI	NEVPT2	CAS-CI	NEVPT2	CAS-CI	NEVPT2
6		−0.3	−43.0	−1  ⋅	−10.1	−3  ⋅	−3.7	−2  ⋅	−1.6
		0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0
		319.3	162.4	476.4	151.9	553.9	169.3	566.1	190.1
8		−3.7	−43.1	−0.1	−25.9	−7  ⋅	−20.7	−9  ⋅	−21.9
		0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.0
		237.5	138.9	364.1	79.3	417.5	−3.7	445.8	−127.1
10		−12.9	−34.7	−0.6	−55.5	−0.1	−76.9	—	—
		0.0	0.0	0.0	0.0	0.0	0.0	—	—
		188.2	125.1	292.3	27.1	339.8	−200.4	—	—