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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Feb-2017/ThS2(2+) ThS2(2+)_triplet_optimisationBandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg28-Feb-2017/ThS2(2+) ThS2(2+)_singlet_optimisationBandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg28-Feb-2017/ThS2(2+) ThS2(2+)_triangularBandeira, NunoMolcas; v8.0.14-09-21Single pointHFANO-RCC-
thumbnail.jpeg28-Feb-2017/NpS2(2+)/S=3_2 Eta2-NpS2(2+)_CAS(5,8)PT2_optimisationBandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg28-Feb-2017/NpS2(2+)/S=3_2 Eta2-NpS2(2+)_CAS(13,13)PT2_single_pointBandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg28-Feb-2017/NpS2(2+)/S=1_2 Linear_NpS2(2+)_CAS(13,13)PT2_optBandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg28-Feb-2017/NpS2(2+)/S=5_2 Eta2-NpS2(2+)_CAS(13,13)PT2_single_pointBandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg28-Feb-2017/NpS2(2+)/S=5_2 Eta2-NpS2(2+)_CAS(5,8)PT2_optimisationBandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg28-Feb-2017/NpS2(2+)/S=1_2 Eta2-NpS2(2+)_CAS(5,8)PT2_optimisationBandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg28-Feb-2017/NpS2(2+)/S=3_2 Linear_CAS(13,13)PT2_optimisationBandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
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