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3 | 3 | Gallery |
4 | 4 | ======= |
5 | 5 |
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6 | | -.. figure:: _static/img/gallery/MO_ch4_can.jpg |
| 6 | +.. figure:: _static/img/gallery/MO_ch4_CAN.jpg |
7 | 7 |
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8 | 8 | Isosurface visualization of all canonical molecular orbitals of |
9 | 9 | methane computed at the Hartree-Fock level using a STO-3G basis set. |
10 | 10 | The orbitals are shown as constant-value isosurfaces of the molecular |
11 | 11 | wavefunction, illustrating the highly delocalized nature of the canonical |
12 | 12 | eigenstates imposed by molecular symmetry. |
13 | 13 |
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14 | | -.. figure:: _static/img/gallery/MO_ch4_fb.jpg |
| 14 | +.. figure:: _static/img/gallery/MO_ch4_FB.jpg |
15 | 15 |
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16 | 16 | Isosurface visualization of Foster-Boys localized molecular orbitals of |
17 | 17 | methane computed at the Hartree-Fock/STO-3G level. Orbital |
18 | 18 | localization transforms the delocalized canonical states into chemically |
19 | 19 | intuitive orbitals. For methane, this results in a quadruple degenerate |
20 | 20 | set of state corresponding to the equivalent C-H bonds. |
21 | 21 |
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22 | | -.. figure:: _static/img/gallery/MO_co_can.jpg |
| 22 | +.. figure:: _static/img/gallery/MO_co_CAN.jpg |
23 | 23 |
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24 | 24 | Isosurface visualization of all canonical molecular orbitals of |
25 | 25 | carbon monoxide computed at the Hartree-Fock level using a STO-3G basis set. |
26 | 26 |
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27 | | -.. figure:: _static/img/gallery/MO_co_fb.jpg |
| 27 | +.. figure:: _static/img/gallery/MO_co_FB.jpg |
28 | 28 |
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29 | 29 | Isosurface visualization of Foster-Boys localized molecular orbitals of |
30 | 30 | carbon monoxide computed at the Hartree-Fock/STO-3G level. Orbital |
31 | 31 | localization transforms the delocalized canonical states into chemically |
32 | 32 | intuitive orbitals. For carbon monoxide, we see a threefold degenerate set |
33 | 33 | of states correspond to the C-O triple bond. |
34 | 34 |
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35 | | -.. figure:: _static/img/gallery/MO_dodecahedrane_can.jpg |
| 35 | +.. figure:: _static/img/gallery/MO_dodecahedrane_CAN.jpg |
36 | 36 |
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37 | 37 | Isosurface visualization of all canonical molecular orbitals of |
38 | 38 | dodecahedrane computed at the Hartree-Fock level using a STO-3G basis set. |
39 | 39 | The orbitals are shown as constant-value isosurfaces of the molecular |
40 | 40 | wavefunction, illustrating the highly delocalized nature of the canonical |
41 | 41 | eigenstates imposed by molecular symmetry. |
42 | 42 |
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43 | | -.. figure:: _static/img/gallery/MO_dodecahedrane_fb.jpg |
| 43 | +.. figure:: _static/img/gallery/MO_dodecahedrane_FB.jpg |
44 | 44 |
|
45 | 45 | Isosurface visualization of Foster-Boys localized molecular orbitals of |
46 | 46 | dodecahedrane computed at the Hartree-Fock/STO-3G level. Orbital |
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