The following discussion is closed. Please do not modify it. Subsequent comments should be made on the appropriate discussion page. No further edits should be made to this discussion.
Then I suggest that you move it. If you do not have the rights, then perhaps post to
WT:Chemistry and/or
WT:Physics. I am not going to do this while reviewing.
The current draft rambles, with the Quantum computational chemistry stuck in there. This needs to be removed and the methods and complexity sections consolidated as they are redundant.
Other than quantum computational chemistry which I am working on, can you provide some more details on where in the methods and computational complexity they could improve? This feedback could help me edit this page as well.
What I want to do is ensure that the reader gets a thorough understanding of computational chemistry and how chemists think about which algorithm/computational method to use. In my experience of learning computational chemistry, I learned how to use algorithms not by learning about computational methods but by learning the computational complexity of the problems required to solve them. Hence, this is why I wrote the computational complexity section.
Maybe I could combine the Methods/ Computational Complexity into a new section. I could describe the methods used here and a computational complexity subsection.
For example:
Ab Initio
Computational Complexity:
- Discusses the rationale for selecting these algorithms, emphasizing their computational efficiency and complexity.
Algorithms:
- This section delves into the specifics of the algorithms.
The Applications section should be dedicated to exploring the use of these methods in chemistry, highlighting practical examples. It should clearly demonstrate the relevance and significance of these algorithms in daily chemical applications, providing insights that prompt the reader to recognize their importance.
Removing the material was good. I have an international flight in 30 mins, so it will be a bit before I can give you a good answer.
Ldm1954 (
talk)
22:29, 21 December 2023 (UTC)reply
@
Ldm1954 I have finished the subsection titled Quantum computational chemistry. I am still waiting for approval.
I have moved the article back to Draft:Quantum computational chemistry -- it should keep this name until it is reviewed. It looks roughly OK, although it should have Quantum computational chemistry in the first line. I won't be able to review the original article until after Christmas.
Ldm1954 (
talk)
09:15, 24 December 2023 (UTC)reply
Happy 2024! I have properly linked the Quantum Computational Chemistry Page to the methods sections and am now awaiting further instructions. Regards
Erdabravest (
talk)
01:28, 3 January 2024 (UTC)reply
That looks appropriate. I will try and look over more closely the main page this week. One thing, I suggest moving the whole "Computational costs" section to before (or after) the "Accuracy" section. It makes sense to describe the methods before describing their computational cost.
Ldm1954 (
talk)
20:38, 7 January 2024 (UTC)reply
Now starting the real review. Overall it is good. There are some places where I might say things differently, but I am not going to edit it to my style. Some initial important things:
History
First paragraph: please add a reference to VBT Y
Second paragraph, please ensure that everything has a reference, for instance the LCAO paper by Roothaan needs oneY
Third paragraph. You need an overview review or specific sources, it is not appropriate to just have the Allinger paper.Y
Applications
Looks fine. Others may add to it -- let them
Methods
All three paragraphs are misplaced, these are for optimizing positions, and specifics of ab-initio methods. They should be deletedY
The 'Methods for solids section is not appropriate, as DFT is also often for solids. I suggest deleting. (Move the Main to see also)Y
In Chemical Dynamics need to mention that this is for ab-initio calculationsY
Split operator technique should be a subheading of Chemical DynamicY
Accuracy
I noticed that the first sentence uses "our" and "us". Remember that we cannot use words like this in Wikipedia.
I've contributed to the History section of the computational chemistry segment by incorporating the original papers referenced there.
I haven't made any changes to the Applications section, anticipating that others might wish to contribute to it, so I've left it open for edits.
Regarding the Methods section, the current three paragraphs are not appropriately placed. They pertain to optimizing positions and details of ab initio methods and therefore should be removed.
On another note, I'm considering whether an Applications subsection for Ab Initio methods is necessary. Since it's already mentioned elsewhere, would adding this subsection be redundant? I'm inclined to delete it unless it's deemed essential. What I will do is I will delete it and put it on the talk page of the article for now and if we would like to keep some things please let me know.
Regarding the Accuracy section, it's been corrected. Sorry.
As a GA reviewer I am not supposed to edit the article. Therefore I will ask you to revert the recent edits by @
Dcdiehardfan. While those were well meaning edits, unfortunately they are inaccurate and your prior version was (much) more accurate.
Ldm1954 (
talk)
15:56, 22 January 2024 (UTC)reply
Also, @
Erdabravest the Figures are a bit misplaced -- many are in the are in the section on Computational costs, whereas they should be in the prior section on methods. Please also look in some other Wikipedia pages. For instance, in
Catalysis there is a nice potential energy diagram that you could use. There may be others you can find on Wikimedia. Reordering the images, plus a few more will be helpful.
Ldm1954 (
talk)
16:20, 22 January 2024 (UTC)reply
The discussion above is closed. Please do not modify it. Subsequent comments should be made on the appropriate discussion page. No further edits should be made to this discussion.
The following discussion is closed. Please do not modify it. Subsequent comments should be made on the appropriate discussion page. No further edits should be made to this discussion.
Then I suggest that you move it. If you do not have the rights, then perhaps post to
WT:Chemistry and/or
WT:Physics. I am not going to do this while reviewing.
The current draft rambles, with the Quantum computational chemistry stuck in there. This needs to be removed and the methods and complexity sections consolidated as they are redundant.
Other than quantum computational chemistry which I am working on, can you provide some more details on where in the methods and computational complexity they could improve? This feedback could help me edit this page as well.
What I want to do is ensure that the reader gets a thorough understanding of computational chemistry and how chemists think about which algorithm/computational method to use. In my experience of learning computational chemistry, I learned how to use algorithms not by learning about computational methods but by learning the computational complexity of the problems required to solve them. Hence, this is why I wrote the computational complexity section.
Maybe I could combine the Methods/ Computational Complexity into a new section. I could describe the methods used here and a computational complexity subsection.
For example:
Ab Initio
Computational Complexity:
- Discusses the rationale for selecting these algorithms, emphasizing their computational efficiency and complexity.
Algorithms:
- This section delves into the specifics of the algorithms.
The Applications section should be dedicated to exploring the use of these methods in chemistry, highlighting practical examples. It should clearly demonstrate the relevance and significance of these algorithms in daily chemical applications, providing insights that prompt the reader to recognize their importance.
Removing the material was good. I have an international flight in 30 mins, so it will be a bit before I can give you a good answer.
Ldm1954 (
talk)
22:29, 21 December 2023 (UTC)reply
@
Ldm1954 I have finished the subsection titled Quantum computational chemistry. I am still waiting for approval.
I have moved the article back to Draft:Quantum computational chemistry -- it should keep this name until it is reviewed. It looks roughly OK, although it should have Quantum computational chemistry in the first line. I won't be able to review the original article until after Christmas.
Ldm1954 (
talk)
09:15, 24 December 2023 (UTC)reply
Happy 2024! I have properly linked the Quantum Computational Chemistry Page to the methods sections and am now awaiting further instructions. Regards
Erdabravest (
talk)
01:28, 3 January 2024 (UTC)reply
That looks appropriate. I will try and look over more closely the main page this week. One thing, I suggest moving the whole "Computational costs" section to before (or after) the "Accuracy" section. It makes sense to describe the methods before describing their computational cost.
Ldm1954 (
talk)
20:38, 7 January 2024 (UTC)reply
Now starting the real review. Overall it is good. There are some places where I might say things differently, but I am not going to edit it to my style. Some initial important things:
History
First paragraph: please add a reference to VBT Y
Second paragraph, please ensure that everything has a reference, for instance the LCAO paper by Roothaan needs oneY
Third paragraph. You need an overview review or specific sources, it is not appropriate to just have the Allinger paper.Y
Applications
Looks fine. Others may add to it -- let them
Methods
All three paragraphs are misplaced, these are for optimizing positions, and specifics of ab-initio methods. They should be deletedY
The 'Methods for solids section is not appropriate, as DFT is also often for solids. I suggest deleting. (Move the Main to see also)Y
In Chemical Dynamics need to mention that this is for ab-initio calculationsY
Split operator technique should be a subheading of Chemical DynamicY
Accuracy
I noticed that the first sentence uses "our" and "us". Remember that we cannot use words like this in Wikipedia.
I've contributed to the History section of the computational chemistry segment by incorporating the original papers referenced there.
I haven't made any changes to the Applications section, anticipating that others might wish to contribute to it, so I've left it open for edits.
Regarding the Methods section, the current three paragraphs are not appropriately placed. They pertain to optimizing positions and details of ab initio methods and therefore should be removed.
On another note, I'm considering whether an Applications subsection for Ab Initio methods is necessary. Since it's already mentioned elsewhere, would adding this subsection be redundant? I'm inclined to delete it unless it's deemed essential. What I will do is I will delete it and put it on the talk page of the article for now and if we would like to keep some things please let me know.
Regarding the Accuracy section, it's been corrected. Sorry.
As a GA reviewer I am not supposed to edit the article. Therefore I will ask you to revert the recent edits by @
Dcdiehardfan. While those were well meaning edits, unfortunately they are inaccurate and your prior version was (much) more accurate.
Ldm1954 (
talk)
15:56, 22 January 2024 (UTC)reply
Also, @
Erdabravest the Figures are a bit misplaced -- many are in the are in the section on Computational costs, whereas they should be in the prior section on methods. Please also look in some other Wikipedia pages. For instance, in
Catalysis there is a nice potential energy diagram that you could use. There may be others you can find on Wikimedia. Reordering the images, plus a few more will be helpful.
Ldm1954 (
talk)
16:20, 22 January 2024 (UTC)reply
The discussion above is closed. Please do not modify it. Subsequent comments should be made on the appropriate discussion page. No further edits should be made to this discussion.