Scf_szabo
This is a C version of the SCF code found in Appendix B of Modern Quantum Chemistry, An Introduction to Electronic Structure Theory by A. Szabo and N. Ostlund. I have included a built executable "scf_basic_version_1_0" and an output file called "out" which lists the results. Run the command "make" to build this. Note that this software is not designed to be either efficient in terms of performance or in terms of coding. It is designed as a bit of fun to convert the original Fortran IV code into something a bit more modern - C and also to demonstrate the key principles of the SCF routine when calculating the HeH+ molecule. Limited to STO-nG (n=1, 2 or 3) series basis set and 2 atoms only.
| Project Name | Stars | Downloads | Repos Using This | Packages Using This | Most Recent Commit | Total Releases | Latest Release | Open Issues | License | Language |
|---|---|---|---|---|---|---|---|---|---|---|
| Chemprop | 1,405 | 5 months ago | 13 | August 01, 2023 | 61 | other | Python | |||
| Message Passing Neural Networks for Molecule Property Prediction | ||||||||||
| Tdc | 889 |  | 4 | 6 months ago | 32 | January 27, 2023 | 34 | mit | Jupyter Notebook | |
| Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science | ||||||||||
| Thermo | 517 |  | 3 | 12 | 7 months ago | 59 | September 17, 2023 | 8 | mit | Python |
| Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL) | ||||||||||
| Awesome Cheminformatics | 473 | a year ago | 14 | |||||||
| A curated list of Cheminformatics libraries and software. | ||||||||||
| Cdk | 453 | 19 | 69 | 5 months ago | 17 | August 21, 2023 | 31 | lgpl-2.1 | Java | |
| The Chemistry Development Kit | ||||||||||
| Smilesdrawer | 371 |  | 2 | 4 | 6 months ago | 27 | January 21, 2023 | 87 | mit | JavaScript |
| A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license. | ||||||||||
| Asciimol | 341 | a year ago | 13 | May 30, 2022 | bsd-2-clause | Python | ||||
| Curses based ASCII molecule viewer for terminals. | ||||||||||
| Chembl_webresource_client | 303 | a year ago | 1 | May 28, 2022 | 23 | other | Python | |||
| Official Python client for accessing ChEMBL API | ||||||||||
| Guacamol | 265 |  | 1 | 2 years ago | 7 | September 19, 2023 | 6 | mit | Python | |
| Benchmarks for generative chemistry | ||||||||||
| Kekule.js | 240 | 6 months ago | May 29, 2021 | 119 | mit | JavaScript | ||||
| A Javascript cheminformatics toolkit. | ||||||||||
Alternatives To Scf_szaboSelect To Compare
Alternative Project Comparisons
Popular Molecule Projects
Popular Chemistry Projects
Popular Science Categories
Get A Weekly Email With Trending Projects For These Categories
No Spam. Unsubscribe easily at any time.
C
Atom Editor
Fortran
Molecule
Chemistry
Quantum Chemistry