Timeline for How to calculate the amount charge transfer from a natural population analysis?
Current License: CC BY-SA 4.0
11 events
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| Jul 6, 2019 at 18:47 | comment | added | user3587374 | Already pointed out by @IgorsMihailovs, NBO isn't free, and my university doesn't own a copy. I am going to, work worth the AIM in Multiwfn and see if I can obtain similar correlations as shown in the main post. | |
| Jul 5, 2019 at 19:42 | comment | added | Igors Mihailovs | As a little off-topic: do You think Gaussian is worse for SCF-based procedures than some other commercial code? Prices are usually in the same range... | |
| Jul 5, 2019 at 17:46 | comment | added | Igors Mihailovs | @Martin-マーチン, I see now, thank You! My comment related to the price of NBO was from the viewpoint that if one needs just one of the many functionalities of the program (the charges), it is hardly worth it buying the whole suite. On the other hand, maybe these many features will turn out needed when they are available :) | |
| Jul 5, 2019 at 14:12 | comment | added | Martin - マーチン♦ | I am not 100% certain, but I read on the CCL archive that AIM in Gaussian was unstable and therefore deprecated/never fixed. Also on the matter at hand, I am not familiar with the literature on the subject. While AIM has a rigorous condition for charges, it is a more or less arbitrary one. It doesn't hurt to look at other decomposition schemes to find whether they agree. | |
| Jul 5, 2019 at 10:47 | comment | added | Martin - マーチン♦ | @igor I think there is a free implementation of NPA, try looking up janpa. Multiwfn can do aim charges, it's actually easy and well explained in the manual. NBO is - in my experience - well worth the money, more so than Gaussian for example. | |
| Jul 5, 2019 at 10:36 | comment | added | Igors Mihailovs | @Martin, I think that this essentially means we should use AIM? In addition, NBO7 is not for free… | |
| Jul 5, 2019 at 10:25 | comment | added | Igors Mihailovs | Yes, AIM is for "Atoms-In-Molecules". Actually, Gaussian seems to also have some AIM-related optionas computable (look at IOp(6/35) options). But I have, too, never used it, so I cannot comment further. Just running IOp(6/35=2) for AIM charges produces no result. | |
| Jul 4, 2019 at 18:32 | comment | added | user3587374 | Thank you @Igor Mihailovs, I didn't realize there was a difference between NPA and Loewdin. Does AIM stand for Atoms In Molecules by Bader? I don't have much experience with either an NPA or AIM analysis. I have been playing around in Multiwfn link to the site, and I did recognize AIM analysis implemented. | |
| Jul 4, 2019 at 9:44 | comment | added | Martin - マーチン♦ | Related: How dependent are computed charges using the quantum theory of atoms in molecules on the used level of theory? Please note that the NBO version included in Gaussian is long deprecated; worst of all, results are not consistent with newer developments, and there are studies that point out why. I strongly recommend not using anything earlier than NBO6. | |
| Jul 4, 2019 at 9:07 | history | edited | Igors Mihailovs | CC BY-SA 4.0 |
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| Jul 4, 2019 at 8:24 | history | answered | Igors Mihailovs | CC BY-SA 4.0 |