HartreeFock
A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaussian orbitals (by aromanro)
nwchem
NWChem: Open Source High-Performance Computational Chemistry (by nwchemgit)
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| HartreeFock | nwchem | |
|---|---|---|
| 15 | 4 | |
| 49 | 454 | |
| - | - | |
| 7.1 | 9.7 | |
| 2 months ago | 4 days ago | |
| C++ | Fortran | |
| GNU General Public License v3.0 only | GNU General Public License v3.0 or later |
The number of mentions indicates the total number of mentions that we've tracked plus the number of user suggested alternatives.
Stars - the number of stars that a project has on GitHub. Growth - month over month growth in stars.
Activity is a relative number indicating how actively a project is being developed. Recent commits have higher weight than older ones.
For example, an activity of 9.0 indicates that a project is amongst the top 10% of the most actively developed projects that we are tracking.
Stars - the number of stars that a project has on GitHub. Growth - month over month growth in stars.
Activity is a relative number indicating how actively a project is being developed. Recent commits have higher weight than older ones.
For example, an activity of 9.0 indicates that a project is amongst the top 10% of the most actively developed projects that we are tracking.
HartreeFock
Posts with mentions or reviews of HartreeFock.
We have used some of these posts to build our list of alternatives
and similar projects. The last one was on 2023-06-02.
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Help making plot for experiment
For this one I used my own code that draws the chart: https://github.com/aromanro/HartreeFock
- Algoritm pentru verificare daca reshape este posibil fara copiere de date la array multidimensional
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GPT3 is a sad reality
Try to obtain this https://github.com/aromanro/HartreeFock from GPT3 and see what you really get out of it.
- Ce parere aveti despre Chat-GPT? Tocmai ce am creat un mic "shopping" website cu ajutorul lui:
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The connection between math and CS
I have some projects on that topic here: https://github.com/aromanro?tab=repositories since it's one of my hobbies. If I would have to point out one of them for the usage of maths, I could point out this one: https://github.com/aromanro/HartreeFock but there are plenty of other projects there that requires quite a bit of mathematics to understand and implement.
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Where does the math in quantum mechanics get "hard"?
Here is my implementation of that algorithm (together with some other stuff, like perturbation theory, coupled-cluster, configuration-interaction and so on): https://github.com/aromanro/HartreeFock
- Sa iau o pauza de la proiecte personale?
- Did I just understand Quantum Theory?
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What’s your favourite programming project that you’ve completed?
From the open source ones, probably this one: https://github.com/aromanro/HartreeFock It started 'small' then I extended it based on tutorials from here: https://github.com/CrawfordGroup/ProgrammingProjects (and not only).
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Proiecte
Cel mai complex proiect personal e asta: https://github.com/aromanro/HartreeFock
nwchem
Posts with mentions or reviews of nwchem.
We have used some of these posts to build our list of alternatives
and similar projects.
-
Molecular dynamics for Metal-Ligand interactions
I still use VMD sometimes but I don't use GAMESS anymore. It is a bit difficult to make recommendations without knowing your knowledge level and the operating system that you are using. If you are comfortable with Python, you could start with Psi4. If you know how to compile programs you can try building and running NWChem. Orca is also popular but I have not used it myself. If you are at a university you may have access to other proprietary quantum chemistry programs such as Gaussian or ADF. You can choose any of the programs available to you, and then follow the tutorials and examples in the manual. Once you understand the basics it is easy to learn how to use any program as they all share common features.
- Orbital analysis NWCHEM
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Nwchem On M1 Macs
Yes, it works. See https://github.com/nwchemgit/nwchem/issues/320 and https://github.com/nwchemgit/nwchem/pull/326. I am an NWChem developer and M1 owner.
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Nwchem on M1 macs
Okay, so I have no direct experience with the M1 and its specific feature set, but NWC does run with arm devices so it should not be problem (here is a link to compile on a mac MacOSNWChem . Also NWC is Open Sauce so just grab a copy and try it out.
What are some alternatives?
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awesome-python-chemistry - A curated list of Python packages related to chemistry
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DFTK.jl - Density-functional toolkit
cexprtk - cexprtk is a cython wrapper around "C++ Mathematical Expression Toolkit Library (ExprTk)". Using cexprtk a powerful mathematical expression engine can be incorporated into your python project.
Q6 - Q6 Repository -- EVB, FEP and LIE simulator.