Browsing by Subject Multi-configurational calculations

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Showing results 21 to 27 of 27 < previous 
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Feb-2017/UO2(2+) Triplet_eta2-UO2(2+)_CAS(4,8)PT2Bandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg28-Feb-2017/US2(2+)/S=0 CAS(4,8)PT2_opt_triangularBandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg28-Feb-2017/US2(2+)/S=0 CAS(4,8)PT2_single_point_linearBandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg28-Feb-2017/US2(2+)/S=0 MP2_Optimisation,_linear_moleculeBandeira, NunoMolcas; v8.0.14-09-21Single pointHFANO-RCC-
thumbnail.jpeg28-Feb-2017/US2(2+)/S=1 CAS(4,8)PT2_optimisation_tripletBandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg28-Feb-2017/US2(2+)/S=1 Triplet_CAS(12,13)PT2Bandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg28-Feb-2017/US2(2+)/S=2 CAS(4,8)PT2_quintet_optimisationBandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-