Timeline for Comparing GAMESS, OpenMOLCAS and Psi4
Current License: CC BY-SA 4.0
18 events
| when toggle format | what | by | license | comment | |
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| Mar 26, 2022 at 5:10 | comment | added | user784 | In retrospect, I believe I should have added NWCHEM, PySCF and may be ORCA into the mix, as well. That just blows this question out of proportion to be too broad. Yet, my intention was to prompt a discussion about the merits or strengths of opensource packages, which in my opinion would be very useful for many beginners in the community. | |
| Mar 26, 2022 at 5:06 | vote | accept | CommunityBot | ||
| Sep 8, 2021 at 3:35 | comment | added | Susi Lehtola | I also would like to point out that we have recently discussed free and open source software for computational chemistry in the preprint, Free and Open Source Software for Computational Chemistry Education, chemrxiv.org/engage/chemrxiv/article-details/…. We i) define what the term "free and open source software means", ii) review a number of programs and iii) present some example calculations employing the tight-binding and density functional levels of theory. | |
| Sep 7, 2021 at 5:37 | comment | added | Susi Lehtola | Note that GAMESS is not open source. msg.chem.iastate.edu/GAMESS/download.html > A site license for GAMESS is available at no cost to both academic and industrial users. You will be asked to agree to this license during the process of downloading GAMESS. The license acknowledges the Gordon group's exclusive distribution rights to GAMESS, and also prohibits you from making copies of the GAMESS code for any purpose except use at your own institution. Please note the distinction between "a site license at no cost" and terms such as "public domain" or "freeware" or "open source". | |
| Sep 1, 2021 at 12:13 | comment | added | Camps♦ | As pointed in the comments, this is a too broad question. In the Wiki page List of quantum chemistry and solid-state physics software we have a list of current used software in a table form where you can compare them using criteria like license type, programming language, if use MPI or OpenMPI, if compiled against GPU, etc. Also, you can check which type of system are available (molecular, periodic) and which methods are implemented (molecular dynamics, semi-empirical, HT, DFT, etc.) | |
| Sep 1, 2021 at 8:43 | vote | accept | CommunityBot | ||
| Sep 1, 2021 at 8:43 | |||||
| Sep 1, 2021 at 0:49 | history | edited | Nike Dattani - No Free Time |
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| Sep 1, 2021 at 0:49 | comment | added | Nike Dattani - No Free Time | Asking us to compare every single open-source quantum chemistry software is too much, and I think that asking us to compare more than two software packages is also too much. What I was able to do, was to comment on all the claims/statements you made about GAMESS, OpenMOLCAS and Psi4 while comparing them all as much as possible. I won't be comparing all three simultaneously for more aspects than what you've detailed in the first version of your post. | |
| Sep 1, 2021 at 0:46 | answer | added | Nike Dattani - No Free Time | timeline score: 9 | |
| Sep 1, 2021 at 0:14 | history | became hot network question | |||
| Aug 31, 2021 at 23:51 | history | edited | Nike Dattani - No Free Time | CC BY-SA 4.0 |
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| Aug 31, 2021 at 23:42 | history | edited | Nike Dattani - No Free Time | CC BY-SA 4.0 |
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| Aug 31, 2021 at 17:18 | comment | added | Nike Dattani - No Free Time | +1 and welcome again! I think this is too broad, my reply to your comment suggested to ask only about the comparison between 2 of them. However, the broad question is important too, so maybe it can work. I might have preferred that we started with the 1-on-1 comparison, then you could ask a more broad question after knowing all the facts you would get from the answers, but let's see how things go. | |
| S Aug 31, 2021 at 17:13 | history | edited | Nike Dattani - No Free Time | CC BY-SA 4.0 |
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| Aug 31, 2021 at 17:02 | review | Suggested edits | |||
| S Aug 31, 2021 at 17:13 | |||||
| Aug 31, 2021 at 16:35 | comment | added | Tyberius♦ | Welcome to the site! While this is an interesting question, I worry it might be too broad/opinion based. We did have a similar question previously that seemed to attract a lot of attention, so we will see how this one is received (or you can see that question for some of the comparison you are looking for). | |
| S Aug 31, 2021 at 16:12 | review | First questions | |||
| Aug 31, 2021 at 18:08 | |||||
| S Aug 31, 2021 at 16:12 | history | asked | user784 | CC BY-SA 4.0 |