I'm new to quantum chemistry software, so I'll try my best to explain my thought process. When running a DFT calculation, the software uses a linear combination of basis functions to approximate the electron density. The coefficients of the basis functions are optimized to minimize the energy. My question is: how do I get those coefficients out of PySCF?
I've provided some code below in case it is helpful to build off of:
from pyscf import gto, dft # Create molecule and select basis set mol = gto.Mole() mol.atom = 'N 0 0 0; N 0 0 1.2' mol.basis = 'STO-3G' mol.build() # Create DFT solver and xc functional mf = dft.RKS(mol) mf.xc = 'b3lyp' # Run DFT calculation mf.kernel()
In this example, I'm using the STO-3G basis set which requires 5 orbitals per nitrogen atom: 1s, 2s, and three 2p orbitals. Since there are 10 orbitals, I'm looking for the 10 values of the coefficients (several will be identical because of cylindrical symmetry).