from pyscf import gto, scf
from pyscf.tools import trexio

filename = "water_ccecp_ccpvtz.h5"

mol = gto.Mole()
mol.verbose = 5
mol.atom = """
               O    5.00000000   7.14707700   7.65097100
               H    4.06806600   6.94297500   7.56376100
               H    5.38023700   6.89696300   6.80798400
               """
mol.basis = "ccecp-ccpvtz"
mol.unit = "A"
mol.ecp = "ccecp"
mol.charge = 0
mol.spin = 0
mol.symmetry = False
mol.cart = True
mol.output = "water.out"
mol.build()

mf = scf.HF(mol)
mf.max_cycle = 200
mf_scf = mf.kernel()

trexio.to_trexio(mf, filename)
