Title: | /O2 MP2c_O2 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197746 |
Program: | vasp 6.0.8 |
Author: | Schäfer, Tobias |
Formula: | |
Calculation type: | Single point |
Functional: | PBE0 AEXX=100% |
Shell type: | Open shell (ISPIN 2) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.01 |
ISMEAR: | 0 |
LDIPOL: | F |
IDIPOL: | 0 |
Multiplicity : | 2.0000 |
NELECT: | 12.0000 |
ENCUT: | 631.00 |
EDIFF: | 0.1E-03 |
POTIM: | 0.5000 |
Scheme - gamma
2 | 2 | 2 |