01565nas a2200145   4500008004100000245011300041210006900154260000800223300001400231490000700245520100700252100001601259700002101275856012301296       2017                        eng d00aInteraction energy driven biased sampling technique: a faster route to ionization spectra in condensed phase0 aInteraction energy driven biased sampling technique a faster rou  cOCT  a2248-22570 v383 aWe introduce a computationally efficient approach for calculating spectroscopic properties, such as ionization energies (IEs) in the condensed phase. Discrete quantum mechanical/molecular mechanical (QM/MM) approaches for spectroscopic properties in a dynamic system, such as aqueous solution, need a large sample space to obtain converged estimates, especially for the cases where particle (electron) number is not conserved, such as IEs or electron affinities (EAs). We devise a biased sampling technique based on an approximate estimate of interaction energy between the solute and solvent, that accelerates the convergence and therefore, reduces the computational cost significantly. The approximate interaction energy also provides a good measure of the spectral width of the chromophores in the condensed phase. This technique has been tested and benchmarked for (i) phenol, (ii) HBDI anion (hydroxybenzylidene dimethyl imidazolinone), and (iii) thymine in water. (c) 2017 Wiley Periodicals, Inc.1 aBose, Samik1 aGhosh, Debashree  uhttps://library.ncl.res.in/content/interaction-energy-driven-biased-sampling-technique-faster-route-ionization-spectra