Timeline for Is hybridization used in ab initio valence bond calculation?
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24 events
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| May 8, 2020 at 21:02 | history | bumped | CommunityBot | This question has answers that may be good or bad; the system has marked it active so that they can be reviewed. | |
| Jan 9, 2020 at 21:01 | history | bumped | CommunityBot | This question has answers that may be good or bad; the system has marked it active so that they can be reviewed. | |
| Jun 24, 2017 at 13:47 | answer | added | Teun Zijp | timeline score: 1 | |
| Mar 13, 2017 at 2:29 | answer | added | MasterYoda | timeline score: -1 | |
| S Jun 13, 2016 at 20:02 | history | bounty ended | CommunityBot | ||
| S Jun 13, 2016 at 20:02 | history | notice removed | CommunityBot | ||
| S Jun 5, 2016 at 18:43 | history | bounty started | Jan | ||
| S Jun 5, 2016 at 18:43 | history | notice added | Jan | Draw attention | |
| S Apr 21, 2016 at 11:16 | history | edited | orthocresol | CC BY-SA 3.0 |
corrected spelling, improved grammar
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| S Apr 21, 2016 at 11:16 | history | suggested | astolfo | CC BY-SA 3.0 |
corrected spelling, improved grammar
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| Apr 21, 2016 at 8:23 | review | Suggested edits | |||
| S Apr 21, 2016 at 11:16 | |||||
| Jun 2, 2014 at 4:54 | comment | added | Eric Brown | @Martin no problem, my comment needed clarification that it is multi reference CI, rather than e.g. CISD from a single reference. | |
| Jun 2, 2014 at 2:05 | comment | added | Martin - マーチン♦ | @Eric You are right of course, I somehow missed that you added these two letters. | |
| Jun 1, 2014 at 19:13 | comment | added | Eric Brown | @Martin I am assuming CI is full, multi reference CI, "full limit" | |
| Jun 1, 2014 at 12:30 | comment | added | Martin - マーチン♦ | @Eric You are very right with your first statement. However the second statement is only half true. VB theory is naturally capable of describing strongly correlated electrons. In MO theory you only generate one configuration, so this case is impossible to consider. Therefore you need more advanced methods like MCSCF. So for any easy molecule, complete description, your statement holds, for more complex systems you should rather state: VB = MCSCF. | |
| Jun 1, 2014 at 6:58 | comment | added | Eric Brown | @Martin (cont.) In the full limit of VB-CI and MO-CI, the theories are equivalent. Since both methods yield the same observables, MO theory wins out from a practical level. (Unless one desires a VB-like description of the wavefunction, which I think the poster desires, hence the NBO analysis) | |
| Jun 1, 2014 at 6:57 | comment | added | Eric Brown | @Martin Proponents of VB feel that it is intuitively superior to MO type calculations because the calculations are performed with configurations that resemble "Lewis structures". However, VB configurations are generally non-orthogonal, and so anywhere there is an overlap of configurations computation, it has to be done explicitly. Thus MO based methods beat the pants off of VB in terms of computation speed. | |
| Apr 10, 2014 at 6:12 | comment | added | Martin - マーチン♦ | Do I understand correctly that you are looking for a Valence Bond Description? If so, you might have already read Ab initio valence-bond calculations of $\ce{H2O}$? I personally don't quite understand the benefits of VB theory compared with other approaches as CASSCF, MBPT, CC, CI or DFT - but that might well be because I do not understand VB theory completely. | |
| Nov 8, 2013 at 17:18 | history | edited | ManishEarth |
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| Nov 8, 2013 at 14:29 | history | edited | user26143 | CC BY-SA 3.0 |
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| Nov 8, 2013 at 12:58 | history | tweeted | twitter.com/#!/StackChemistry/status/398796745154772993 | ||
| Nov 8, 2013 at 11:05 | review | First posts | |||
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| Nov 8, 2013 at 10:55 | history | edited | user26143 | CC BY-SA 3.0 |
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| Nov 8, 2013 at 10:48 | history | asked | user26143 | CC BY-SA 3.0 |