Run Hartree–Fock, DFT, TDDFT, geometry optimization, harmonic frequencies, and population charges with PySCF and GPU4PySCF. Submit 3D SDF, MOL, or MOL2 geometries with explicit hydrogens, at most 50 atoms and 20 molecules.
0 molecules ready
Estimated minimum cost: $—
Calculation options
Choose the electronic-structure task, method, and basis. DF-MP2 is available on single-point energy. TDDFT states and charge models appear only for those tasks.
Molecules
Paste 3D records with explicit hydrogens or upload a file matching the selected format. SDF, MOL, and MOL2 split on $$$$.