nwchem
psi4
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| nwchem | psi4 | |
|---|---|---|
| 4 | 2 | |
| 460 | 920 | |
| - | 3.3% | |
| 9.7 | 8.7 | |
| 12 days ago | 5 days ago | |
| Fortran | C++ | |
| GNU General Public License v3.0 or later | GNU Lesser General Public License v3.0 only |
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.
nwchem
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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.
psi4
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Upgrading to Psi4 1.6 error
The Github issue on https can be found here: https://github.com/psi4/psi4/issues/2613
- Psi4: Open-Source Quantum Chemistry
What are some alternatives?
xtb - Semiempirical Extended Tight-Binding Program Package
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
espresso - The ESPResSo package
elmerfem - Official git repository of Elmer FEM software
BOUT-dev - BOUT++: Plasma fluid finite-difference simulation code in curvilinear coordinate systems
awesome-python-chemistry - A curated list of Python packages related to chemistry
DFTK.jl - Density-functional toolkit
openbabel - Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Q6 - Q6 Repository -- EVB, FEP and LIE simulator.
root - The official repository for ROOT: analyzing, storing and visualizing big data, scientifically