from mmd.molecule import * 
from mmd.scf import * 
from mmd.postscf import * 

water = """
0 1
O    0.000000      -0.075791844    0.000000
H    0.866811829    0.601435779    0.000000
H   -0.866811829    0.601435779    0.000000
"""

# init molecule and build integrals
mol = Molecule(geometry=water,basis='sto-3g')
mol.build()

# do the SCF
mol.RHF()

# do MP2
#PostSCF(mol).MP2()





from mmd.molecule import * 
from mmd.postscf import * 

water = """
0 1
O    0.000000      -0.075791844    0.000000
H    0.866811829    0.601435779    0.000000
H   -0.866811829    0.601435779    0.000000
"""

# init molecule and build integrals
mol = Molecule(geometry=water,basis='sto-3g')
mol.build()

# do the SCF
mol.RHF()

# do MP2
#PostSCF(mol).MP2()





add utils folder for fourier tx and signal analysis