Browsing by Subject Multi-configurational calculations
Showing results 21 to 27 of 27
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
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28-Feb-2017 | /UO2(2+) Triplet_eta2-UO2(2+)_CAS(4,8)PT2 | Bandeira, Nuno | Molcas; v8.0.14-09-21 | Single point | CASSCF; CASPT2 | ANO-RCC | - | ||||
28-Feb-2017 | /US2(2+)/S=0 CAS(4,8)PT2_opt_triangular | Bandeira, Nuno | Molcas; v8.0.14-09-21 | Single point | CASSCF; CASPT2 | ANO-RCC | - | ||||
28-Feb-2017 | /US2(2+)/S=0 CAS(4,8)PT2_single_point_linear | Bandeira, Nuno | Molcas; v8.0.14-09-21 | Single point | CASSCF; CASPT2 | ANO-RCC | - | ||||
28-Feb-2017 | /US2(2+)/S=0 MP2_Optimisation,_linear_molecule | Bandeira, Nuno | Molcas; v8.0.14-09-21 | Single point | HF | ANO-RCC | - | ||||
28-Feb-2017 | /US2(2+)/S=1 CAS(4,8)PT2_optimisation_triplet | Bandeira, Nuno | Molcas; v8.0.14-09-21 | Single point | CASSCF; CASPT2 | ANO-RCC | - | ||||
28-Feb-2017 | /US2(2+)/S=1 Triplet_CAS(12,13)PT2 | Bandeira, Nuno | Molcas; v8.0.14-09-21 | Single point | CASSCF; CASPT2 | ANO-RCC | - | ||||
28-Feb-2017 | /US2(2+)/S=2 CAS(4,8)PT2_quintet_optimisation | Bandeira, Nuno | Molcas; v8.0.14-09-21 | Single point | CASSCF; CASPT2 | ANO-RCC | - |