Xα (α = 0.7) results, with and without GGA (Becke-Perdew)
Energy changes (eV) for atoms, when going from restricted to (one-cycle) unrestricted. Results between parentheses are for converged unrestricted calculations.
All calculations have been performed in D∞h symmetry, since px and py always had equal occupations and therefore could occur as πu-x and πu-y partners of the Πu irrep.
| El. | Occupations | Xalpha | Xalpha+Becke | Xalpha+Becke +Perdew | |||||
|---|---|---|---|---|---|---|---|---|---|
| alpha-spin | beta-spin | ||||||||
| s | px+py | pz | s | px+py | pz | ||||
| H | 1 | 0 | 0 | 0 | 0 | 0 | -1.414 (-1.465) | -1.305 (-1.420) | -1.434 (-1.525) |
| Li | 1 | 0 | 0 | 0 | 0 | 0 | -0.520 ( -0.531) | -0.484 ( -0.507) | -0.536 ( -0.551) |
| Be | 1 | 0 | 0 | 1 | 0 | 0 | 0.000 ( 0.000) | 0.000 ( 0.000) | 0.000 ( 0.000) |
| B | 1 | 2/3 | 1/3 | 1 | 0 | 0 | -0.373 ( -0.382) | -0.356 ( -0.370) | -0.402 ( -0.408) |
| 1 | 0 | 1 | 1 | 0 | 0 | -0.471 ( -0.521) | -0.608 ( -0.680) | -0.622 ( -0.693) | |
| 1 | 1 | 0 | 1 | 0 | 0 | -0.406 ( -0.427) | -0.435 ( -0.466) | -0.472 ( -0.498) | |
| C | 1 | 4/3 | 2/3 | 1 | 0 | 0 | -1.634 ( -1.686) | - 1.580 ( -1.643) | - 1.723 ( -1.768) |
| 1 | 2 | 0 | 1 | 0 | 0 | - 1.670 ( -1.759) | - 1.787 ( -1.900) | - 1.889 ( -1.990) | |
| 1 | 1 | 1 | 1 | 0 | 0 | - 1.634 ( -1.694) | - 1.615 ( -1.689) | - 1.748 ( -1.805) | |
| 1 | 1 | 0 | 1 | 0 | 1 | -0 .664 ( -0.750) | - 0.925 ( -1.071) | -0.977 ( -1.131) | |
| 1 | 1 | 0 | 1 | 1 | 0 | 0.161 ( 0.152) | 0.042 ( 0.046) | 0.089 ( 0.087) | |
| 1 | 0 | 1 | 1 | 0 | 1 | 0.732 ( 0.670) | 0.328 ( 0.325) | 0.484 ( 0.454) | |
| N | 1 | 2 | 1 | 1 | 0 | 0 | - 3.951 (-4.076) | - 3.841 (-3.989) | - 4.115 ( -4.233) |
| 1 | 2 | 0 | 1 | 0 | 1 | - 1.827 ( -1.993) | - 2.274 ( -2.535) | - 2.406 ( -2.676) | |
| 1 | 1 | 1 | 1 | 1 | 0 | -0.779 ( -0.839) | -0.885 ( -0.973) | -0.943 ( -1.030) | |
| 1 | 1 | 1 | 1 | 0 | 1 | 0.019 ( -0.082) | -0.261 ( -0.329) | -0.227 ( -0.312) | |
| 1 | 2 | 0 | 1 | 1 | 0 | 0.078 ( 0.005) | -0.195 ( -0.239) | -0.130 ( -0.183) | |
| O | 1 | 2 | 1 | 1 | 2/3 | 1/3 | - 1.890 ( -1.916) | - 1.771 ( -1.886) | - 1.890 ( -1.989) |
| 1 | 2 | 1 | 1 | 0 | 1 | - 1.993 ( -2.176) | - 2.248 ( -2.433) | - 2.367 ( -2.555) | |
| 1 | 2 | 1 | 1 | 1 | 0 | - 1.871 ( -1.997) | - 1.919 ( -2.053) | - 2.039 ( -2.161) | |
| 1 | 1 | 1 | 1 | 2 | 0 | -0.760 ( -0.852) | -1.060 ( -0.200) | - 1.107 ( -1.256) | |
| 1 | 1 | 1 | 1 | 1 | 1 | 0.354 ( 0.318) | 0.250 ( 0.234) | 0.288 ( 0.263) | |
| 1 | 2 | 0 | 1 | 2 | 0 | 1.307 ( 1.205) | 0.809 ( 0.775) | 0.976 ( 0.917) | |
| F | 1 | 2 | 1 | 1 | 4/3 | 2/3 | - 0.471 ( -0.504) | -0.463 ( -0.497) | -0.491 ( -0.521) |
| 1 | 2 | 1 | 1 | 2 | 0 | -0.536 ( -0.642) | -0.817 ( -0.923) | -0.839 ( -0.953) | |
| 1 | 2 | 1 | 1 | 1 | 1 | -0.471 ( -0.523) | -0.523 ( -0.576) | -0.549 ( -0.601) | |
| Na | 1 | 0 | 0 | 0 | 0 | 0 | -0.454 ( -0.462) | -0.413 ( -0.422) | -0.474 ( -0.480) |
| Al | 1 | 2/3 | 1/3 | 1 | 0 | 0 | -0.260 ( -0.262) | -0.253 ( -0.256) | -0.297 ( -0.300) |
| 1 | 0 | 1 | 1 | 0 | 0 | -0.330 ( -0.366) | -0.401 ( -0.447) | -0.432 ( -0.486) | |
| 1 | 1 | 0 | 1 | 0 | 0 | -0.284 ( -0.296) | -0.299 ( -0.317) | -0.341 ( -0.360) | |
| Si | 1 | 4/3 | 2/3 | 1 | 0 | 0 | - 1.040 ( -1.045) | - 1.031 ( -1.042) | - 1.153 ( -1.159) |
| 1 | 2 | 0 | 1 | 0 | 0 | - 1.050 ( -1.095) | - 1.123 ( -1.180) | - 1.224 ( -1.284) | |
| 1 | 1 | 1 | 1 | 0 | 0 | - 1.036 ( -1.050) | - 1.044 ( -1.064) | - 1.161 ( -1.177) | |
| 1 | 1 | 0 | 1 | 0 | 1 | -0.418 ( -0.505) | -0.541 ( -0.674) | -0.590 ( -0.738) | |
| 1 | 1 | 0 | 1 | 1 | 0 | 0.108 ( 0.097) | 0.053 ( 0.053) | 0.075 ( 0.070) | |
| 1 | 0 | 1 | 1 | 0 | 1 | 0.494 ( 0.430) | 0.302 ( 0.281) | 0.381 ( 0.340) | |
| P | 1 | 2 | 1 | 1 | 0 | 0 | - 2.389 ( -2.402) | - 2.384 ( -2.410) | - 2.601 ( -2.616) |
| 1 | 2 | 0 | 1 | 0 | 1 | - 1.102 ( -1.242) | - 1.311 (-1.529) | - 1.416 ( -1.651) | |
| 1 | 1 | 1 | 1 | 1 | 0 | - 0.469 ( -0.506) | - 0.522 ( -0.581) | - 0.568 ( -0.630) | |
| 1 | 1 | 1 | 1 | 0 | 1 | 0.055 ( -0.014) | -0.078 ( -0.127) | -0.076 ( -0.139) | |
| 1 | 2 | 0 | 1 | 1 | 0 | 0.093 ( 0.044) | -0.036 ( -0.061) | -0.013 ( -0.048) | |
| S | 1 | 2 | 1 | 1 | 2/3 | 1/3 | - 1.044 ( -1.057) | - 1.048 ( -1.068) | - 1.140 ( -1.151) |
| 1 | 2 | 1 | 1 | 0 | 1 | - 1.120 ( -1.213) | - 1.251 ( -1.360) | - 1.352 ( -1.467) | |
| 1 | 2 | 1 | 1 | 1 | 0 | - 1.073 ( -1.108) | - 1.114 ( -1.159) | - 1.208 ( -1.249) | |
| 1 | 1 | 1 | 1 | 2 | 0 | - 0.430 ( -0.519) | -0.563 ( -0.692) | -0.602 ( -0.743) | |
| 1 | 1 | 1 | 1 | 1 | 1 | 0.241 ( 0.205) | 0.194 ( 0.174) | 0.214 ( 0.186) | |
| 1 | 2 | 0 | 1 | 2 | 0 | 0.898 ( 0.783) | 0.679 ( 0.625) | 0.766 ( 0.686) | |
| Cl | 1 | 2 | 1 | 1 | 4/3 | 2/3 | -0.263 ( -0.267) | -0.265 ( -0.271) | -0.286 ( -0.289) |
| 1 | 2 | 1 | 1 | 2 | 0 | -0.255 ( -0.347) | -0.379 ( -0.480) | -0.405 ( -0.517) | |
| 1 | 2 | 1 | 1 | 1 | 1 | -0.252 ( -0.277) | -0.280 ( -0.307) | -0.301 ( -0.329) | |
