Browsing by Author Kragskow, Jon
Showing results 1 to 4 of 4
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Nov-2020 | ybtrensal_opt_casscf | Kragskow, Jon | Molcas; 18.09 | Single point | CASSCF; RASSI | ANO-RCC | - | |||
| 28-Nov-2020 | ybtrensal_opt_xmscaspt2 | Kragskow, Jon | Molcas; 19.11 | Single point | CASSCF; CASPT2; RASSI | ANO-RCC | - | |||
| 28-Nov-2020 | ybtrensal_optimisation | Kragskow, Jon | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | CC-PVDZ CC-PVTZ GEN | -2647.80230730; Eh | |||
| 28-Nov-2020 | ybtrensal_xrd_xmscaspt2 | Kragskow, Jon | Molcas; 18.09 | Single point | CASSCF; CASPT2; RASSI | ANO-RCC | - |