The calculation of molecular electrostatic potential from a multipole expansion based on localized orbitals and developed at their centroids: Accuracy and applicability for macromolecular computations

An improvement of a multipole expansion based on localized orbitals and termed LMTP is presented and its ability to generate accurate electrostatic potentials is demonstrated. The possibilities of using this expansion in studying the potential of different conformational states of a molecule without the necessity of recalculating its molecular wavefunction is described and the construction of macromolecular potentials by the superposition of the potentials of subunits is reconsidered.