convergenceLimit = 1.0 * pow(10, -6)
maxCycle = 50
#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############################
