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Here is how to grab some atoms from the 'basis':\n\n```c++\n\tSystems::AtomWithShells H1, H2, O, N, C, He, Li, Ne, Ar;\n\n\tfor (auto \u0026atom : basis.atoms)\n\t{\n\t\tif (atom.Z == 1) H1 = H2 = atom;\n\t\telse if (atom.Z == 2) He = atom;\n\t\telse if (atom.Z == 3) Li = atom;\n\t\telse if (atom.Z == 8) O = atom;\n\t\telse if (atom.Z == 6) C = atom;\n\t\telse if (atom.Z == 7) N = atom;\n\t\telse if (atom.Z == 10) Ne = atom;\n\t\telse if (atom.Z == 18) Ar = atom;\n\t}\n```\n\nHere is how to set the H2O molecule with the coordinates from the 'Mathematica Journal' (referenced in the code):\n\n```c++\n\tH1.position.X = H2.position.X = O.position.X = 0;\n\n\tH1.position.Y = 1.43233673;\n\tH1.position.Z = -0.96104039;\n\tH2.position.Y = -1.43233673;\n\tH2.position.Z = -0.96104039;\n\n\tO.position.Y = 0;\n\tO.position.Z = 0.24026010;\n\n\tSystems::Molecule H2O;\n\n\tH2O.atoms.push_back(H1);\n\tH2O.atoms.push_back(H2);\n\tH2O.atoms.push_back(O);\n\n\tH2O.Init();\n  ```\n  \n  And here is how you calculate:\n  \n  ```c++\n  \n  HartreeFock::RestrictedHartreeFock HartreeFockAlgorithm;\n  HartreeFockAlgorithm.alpha = 0.5;\n  HartreeFockAlgorithm.initGuess = 0;\n  \n  HartreeFockAlgorithm.Init(\u0026H2O);\n  double result = HartreeFockAlgorithm.Calculate();\n  ```\n  \nYou can do computation for a single atom, too, for now by putting it into a dummy molecule with a single atom in it. For example for He:\n\n```c++\n  Systems::Molecule Heatom;\n  Heatom.atoms.push_back(He);\n  Heatom.Init();\n```\n\n### LATEST ADDITIONS\n\nI added more basis sets, it's not limited to STO-nG. \nWhile doing that, I found and fixed a bug in the integrals repository that manifested for orbitals having L \u003e 1.\nNow it seems to work fine.\n\nBasis sets added:\n- Split valence orbitals: 3-21G, 6-21G, 6-31G\n- Besides 'split valence', polarization on heavy atoms: 6-31G*\n- 'Split valence', polarization on heavy atoms and hydrogen and diffusion functions on heavy atoms: 6-31+G**\n\nYou may add more of them, the parsed format is nwchem.\n\n### Tutorials from Crawford Group\n\nMost of those are already implemented:\n\nhttps://github.com/CrawfordGroup/ProgrammingProjects\n\nProjects for MP2, DIIS, CCSD(T), CIS and TDHF/RPA are implemented.\nDIIS and MP2 are implemented for both the restricted and unrestricted methods.\n\nProjects 1 and 2 are not implemented here, maybe I'll add a python workbook for those in the python repository, 3 was already implemented obviously before finding this.\nProject 7 is also not implemented, also 9 and 13.\n\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Faromanro%2Fhartreefock","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Faromanro%2Fhartreefock","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Faromanro%2Fhartreefock/lists"}