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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-May-2021 | /CASSCF_NEVPT2/LS/ECLIPSED Cr(4,7-Me_ind)2_EC_ls | Navarro, Laia | Orca; 4.0.0.2; RELEASE | Single point | ROHF; casscf | - | - | ||||
18-May-2021 | /CASSCF_NEVPT2/LS/ECLIPSED Cr(1,3-Me_ind)2_EC_ls | Navarro, Laia | Orca; 4.0.0.2; RELEASE | Single point | ROHF; casscf | - | - | ||||
18-May-2021 | /CASSCF_NEVPT2/LS/ECLIPSED Cr(7-Me_ind)2_EC_ls | Navarro, Laia | Orca; 4.0.0.2; RELEASE | Single point | ROHF; casscf | - | - | ||||
18-May-2021 | /CASSCF_NEVPT2/LS/ECLIPSED Cr(6-Me_ind)2_EC_ls | Navarro, Laia | Orca; 4.0.0.2; RELEASE | Single point | ROHF; casscf | - | - | ||||
30-Jun-2022 | YbB6_CAS+MRCI | Petersen, Thorben | Orca; 5.0.3; RELEASE | Single point | CASSCF; casscf; mrci | CC-PVQZ; AUTOAUX | - | ||||
30-Jun-2022 | CaB6_CAS+MRCI | Petersen, Thorben | Orca; 5.0.3; RELEASE | Single point | CASSCF; casscf; mrci | CC-PVQZ; AUTOAUX | - |
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- 26 Single point