#Section 1############################ #specify a molecule molecule = Molecule("H2", [(1, (0, 0, 0)), (1, (0, 0, 1)), (8, (-1, 0, 0))]) basisSet = Ints.getbasis(molecule, "sto-3g") #Section 2############################ #Overlap Matrix S = Ints.getS(basisSet) #Follwing Two matrices compose the core Hamiltonian #KE Matrix KE = Ints.getT(basisSet) #External Potential, Nuclear - Electron Attraction Vext = Ints.getV(basisSet, molecule) #Form Hcore Hcore = KE + Vext #calculate two electron integrals elecRepulsion = Ints.get2ints(basisSet) #Section 3############################ #Calculate Transformation Matrix X from Overlap matrix X = linalg.SymOrth(S) #Section 4############################ #guess density matrix from Core Hamiltonian #diagnolize Hamiltonian and transform hamiltonian to get guess orbitals