Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Oct-2016 | /Fe13/Fe13_oxo_CCl3CO2(-) Fe_octahedral_ZFS | Bandeira, Nuno | Molcas; v8.0.14-09-21 | Single point | CASSCF; RASSI | - | - | |||
 | 28-Feb-2017 | /ThS2(2+) ThS2(2+)_triplet_optimisation | Bandeira, Nuno | Molcas; v8.0.14-09-21 | Single point | CASSCF; CASPT2 | ANO-RCC | - | |||
 | 28-Feb-2017 | /ThS2(2+) ThS2(2+)_singlet_optimisation | Bandeira, Nuno | Molcas; v8.0.14-09-21 | Single point | CASSCF; CASPT2 | ANO-RCC | - | |||
 | 28-Feb-2017 | /NpS2(2+)/S=3_2 Eta2-NpS2(2+)_CAS(5,8)PT2_optimisation | Bandeira, Nuno | Molcas; v8.0.14-09-21 | Single point | CASSCF; CASPT2 | ANO-RCC | - | |||
 | 28-Feb-2017 | /NpS2(2+)/S=3_2 Eta2-NpS2(2+)_CAS(13,13)PT2_single_point | Bandeira, Nuno | Molcas; v8.0.14-09-21 | Single point | CASSCF; CASPT2 | ANO-RCC | - | |||
 | 28-Feb-2017 | /NpS2(2+)/S=1_2 Linear_NpS2(2+)_CAS(13,13)PT2_opt | Bandeira, Nuno | Molcas; v8.0.14-09-21 | Single point | CASSCF; CASPT2 | ANO-RCC | - | |||
 | 28-Feb-2017 | /NpS2(2+)/S=5_2 Eta2-NpS2(2+)_CAS(13,13)PT2_single_point | Bandeira, Nuno | Molcas; v8.0.14-09-21 | Single point | CASSCF; CASPT2 | ANO-RCC | - | |||
 | 28-Feb-2017 | /NpS2(2+)/S=5_2 Eta2-NpS2(2+)_CAS(5,8)PT2_optimisation | Bandeira, Nuno | Molcas; v8.0.14-09-21 | Single point | CASSCF; CASPT2 | ANO-RCC | - | |||
 | 28-Feb-2017 | /NpS2(2+)/S=1_2 Eta2-NpS2(2+)_CAS(5,8)PT2_optimisation | Bandeira, Nuno | Molcas; v8.0.14-09-21 | Single point | CASSCF; CASPT2 | ANO-RCC | - | |||
 | 28-Feb-2017 | /NpS2(2+)/S=3_2 Linear_CAS(13,13)PT2_optimisation | Bandeira, Nuno | Molcas; v8.0.14-09-21 | Single point | CASSCF; CASPT2 | ANO-RCC | - |
Results 1-10 of 25 (Search time: 0.002 seconds).