QMSTAT quantum chemical methods

Before details of QMSTAT are formulated in the sections below, a brief overview is given. The molecular system in QMSTAT in divided into three parts One region described with a quantum chemical method, one region of water molecules described with a polarizable force-field and a dielectric continuum that encompasses the other two regions, see Figure 9-1. To refer to the discussion in the first paragraph,... 

The combined quantum chemical statistical mechanical method QMSTAT was originally published in 1996 for Hartree-Fock (HF) quantum chemistry [20], This formulation has been applied in a number of studies, to which we will return in a later section. In 2006, an extension of QMSTAT was published with another quantum chemical method which enabled studies of excited states and multiconfigurational systems [21]. The two formulations have a lot in common and the discussion below applies to both formulations except when stated otherwise. 

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