Abstract
In this paper we present a theoretical study of the nature of the ground state of the (EDO-TTF)2PF6 charge transfer salt by using ab initio quantum chemical theory for clusters in vacuum, for embedded clusters and for the periodic system. Exemplary for other organic charge transfer systems, we show that by using a relatively low level of theory it is possible to obtain a good understanding of the electronic structure of the ground state. An assessment is made of the proximity of the triplet, the open shell singlet and the closed shell singlet states of (EDO-TTF)2PF6. Our calculations reveal also that several charge ordered states are very close in energy.
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