🐍 Hartree-Fock H
2
SCF Demo
Bond Length (R):
1.4
Bohr
Basis Set:
STO-2G (too small!)
STO-3G (minimal)
3-21G
6-31G
cc-pVDZ (series designed for correlated methods)
cc-pVTZ (large - slow!)
cc-pVQZ (huge - ridiculous!)
def2-SVP (Alrichs - for DFT)
def2-TZVP
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Results:
Initializing Pyodide...
Overlap Matrix S:
SCF Convergence:
Orbital Energies:
H₂ Potential Energy Surface:
Calculate PES Curve
Show detailed log
Detailed Log: