Study of solvent effects by means of averaged solvent electrostatic potentials obtained from molecular dynamics data

A multiconfiguration self-consistent field/molecular dynamics study of the (n→π*)1 transition of carbonyl compounds in liquid water

“…Only the response to the mean field generated by the solvent is considered. We have shown elsewhere 26,27 that this effect is small and can in general be neglected.…”

“…26,27 Here, we center on the special features of its application to the study of the solvent shift. 28 The application of the coupled ASEP-MD method to the study of solvent shifts includes two selfconsistent processes.…”

“…The basic quantity in the model is the averaged value of the solvent electrostatic potential ͑ASEP͒. Our approach, 26,27 referred to as ASEP-MD, lies within the coupled method, and enables one to simultaneously optimize the solute charge distribution in solution and the solvent structure around it. The most important advantage of ASEP-MD when compared with previous QM/MM calculations is that the number of quantum calculations is considerably less: around 4-8 with ASEP-MD versus several hundreds or even thousands with QM/MM.…”

Solvent effects on the electronic absorption spectrum of camphor using continuum, discrete or explicit approaches

“…If the solvent is to be represented by only the electrostatic embedding (solvent represented by point charges only) an alternative of performing a QM calculation for each of the 100 configurations is to use the average solvent electrostatic configuration (ASEC) [16] to obtain the same statistical average with just one QM calculation. This ASEC procedure is described in more detail elsewhere [17] and follows closely the idea of the average solvent electrostatic potential developed by Sánchez et al [18][19][20].…”

Comparison of three effective Hamiltonian models of increasing complexity: Triazene in water as a test case

“…Specifically, we consider, ͑1͒ a continuum model based on the use of a multicenter multipolar expansion ͑MPE͒ of the charge distribution, 2-6 ͑2͒ the averaged solvent electrostatic potential from molecular dynamics data ͑ASEP/MD͒ method, [7][8][9][10][11] ͑3͒ and molecular dynamics simulations using a combined quantum mechanics/molecular mechanics potential ͑QM/MM/MD͒. [12][13][14][15] The three methods differ in the description of the solvent perturbation.…”