caa a22 4500 605487642 CHVBK 20210128100451.0 cr unu---uuuuu 210128e20151201xx s 000 0 eng 10.1007/s00214-015-1751-2 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1751-2 Local random phase approximation with projected oscillator orbitals [Elektronische Daten] [Bastien Mussard, János Ángyán] An approximation to the many-body London dispersion energy in molecular systems is expressed as a functional of the occupied orbitals only. The method is based on the local-RPA theory. The occupied orbitals are localized molecular orbitals, and the virtual space is described by projected oscillator orbitals, i.e., functions obtained by multiplying occupied localized orbitals with solid spherical harmonic polynomials having their origin at the orbital centroids. Since we are interested in the long-range part of the correlation energy, responsible for dispersion forces, the electron repulsion is approximated by its multipolar expansion. This procedure leads to a fully non-empirical long-range correlation energy expression. Molecular dispersion coefficients calculated from determinant wave functions obtained by a range-separated hybrid method reproduce experimental values with <15% error. Springer-Verlag Berlin Heidelberg, 2015 RPA nationallicence Oscillator orbitals nationallicence London dispersion energy nationallicence Dispersion coefficient nationallicence Local correlation method nationallicence Mussard Bastien Institut du Calcul et de la Simulation, Sorbonne Universités, UPMC Univ Paris 06, 75005, Paris, France aut Ángyán János Institut Jean Barriol, CRM2, UMR 7036, Université de Lorraine, 54506, Vandoeuvre-lès-Nancy, France aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/12(2015-12-01), 1-16 1432-881X 134:12<1 2015 134 214 https://doi.org/10.1007/s00214-015-1751-2 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1751-2 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Mussard Bastien Institut du Calcul et de la Simulation, Sorbonne Universités, UPMC Univ Paris 06, 75005, Paris, France aut NATIONALLICENCE 700 1- Ángyán János Institut Jean Barriol, CRM2, UMR 7036, Université de Lorraine, 54506, Vandoeuvre-lès-Nancy, France aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/12(2015-12-01), 1-16 1432-881X 134:12<1 2015 134 214