Naphthalene, geometry relaxations

In a recent paper the QP band structures of PPP and PPN (Figure 6) were published. For both calculations the new vector program using the inverse Dyson equation with an MP2 self-energy (but with relaxation see equation 68) was applied. The geometry of PPP was taken fi om the middle part of the terphenyl molecule. The geometry of PPN is a PM3 optimized one which is close to the X-ray geometry of quaterrylene (which contains four naphthalene units). 

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