Many-Electron Integrals over Gaussian Basis Functions. I. Recurrence Relations for Three-Electron Integrals.
Barca GM1, Loos PF1, Gill PM1.
Journal of chemical theory and computation.J Chem Theory Comput.2016 Apr 12;12(4):1735-40. doi: 10.1021/acs.jctc.6b00130. Epub 2016 Mar 30.
Explicitly correlated F12 methods are becoming the first choice for high-accuracy molecular orbital calculations and can often achieve chemical accuracy with relatively small Gaussian basis sets. In most calculations, the many three- and four-electron integrals that formally appear in the theory are
Chemical Partition of the Radiative Decay Rate of Luminescence of Europium Complexes.
Lima NB1, Dutra JD1,2, Gonçalves SM1, Freire RO2, Simas AM1.
Scientific reports.Sci Rep.2016 Feb 19;6:21204. doi: 10.1038/srep21204.
The spontaneous emission coefficient, Arad, a global molecular property, is one of the most important quantities related to the luminescence of complexes of lanthanide ions. In this work, by suitable algebraic transformations of the matrices involved, we introduce a partition that allows us to compu
Breaking a bottleneck: Accurate extrapolation to "gold standard" CCSD(T) energies for large open shell organic radicals at reduced computational cost.
Sengupta A1, Ramabhadran RO1, Raghavachari K1.
Journal of computational chemistry.J Comput Chem.2016 Jan 15;37(2):286-95. doi: 10.1002/jcc.24050. Epub 2015 Aug 17.
Open Shell organic radicals are principal species involved in many diverse areas such as combustion, photochemistry, and polymer chemistry. Computational studies of such species with an accurate method like coupled-cluster with single and double and perturbative triple (CCSD(T)) may be restricted to
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