Quantum chemistry (vp.scf)
Hartree-Fock for molecules, with PySCF's names, shapes and units.
- give a molecule, a Gaussian basis set and RHF or UHF
- get back the energy, the orbitals and the density
It is a Viv port of PySCF's SCF, checked against PySCF 2.5.0 on every case of the port.
Part of the distribution vipyr-chem; it runs from a checkout of the
repository. Planned on PyPI as pip install vipyr[chem].
Functions
-
vp.scf.run - Restricted or unrestricted Hartree-Fock for a molecule in a Gaussian basis set, with PySCF's names, shapes and units.