H -0.0227 1.1812 0.8852
H -0.0227 1.1812 -0.8852
''',
basis='3-21g')
mf = scf.RHF(mol)
conv_params = {
'convergence_energy': 1e-4, # Eh
'convergence_grms': 3e-3, # Eh/Bohr
'convergence_gmax': 4.5e-3, # Eh/Bohr
'convergence_drms': 1.2e-2, # Angstrom
'convergence_dmax': 1.8e-2, # Angstrom
}
opt = GeometryOptimizer(mf).set(params=conv_params)#.run()
opt.max_cycle=1
opt.run()
mol1 = opt.mol
print(mf.kernel() - -153.219208484874)
print(scf.RHF(mol1).kernel() - -153.222680852335)
mf = dft.RKS(mol)
mf.xc = 'pbe,'
mf.conv_tol = 1e-7
mol1 = optimize(mf)
mymp2 = mp.MP2(scf.RHF(mol))
mol1 = optimize(mymp2)
mycc = cc.CCSD(scf.RHF(mol))
mol1 = optimize(mycc)
H -0.0227 1.1812 0.8852
H -0.0227 1.1812 -0.8852
''',
basis='3-21g')
mf = scf.RHF(mol)
conv_params = {
'convergence_energy': 1e-4, # Eh
'convergence_grms': 3e-3, # Eh/Bohr
'convergence_gmax': 4.5e-3, # Eh/Bohr
'convergence_drms': 1.2e-2, # Angstrom
'convergence_dmax': 1.8e-2, # Angstrom
}
opt = GeometryOptimizer(mf).set(params=conv_params)#.run()
opt.max_cycle=1
opt.run()
mol1 = opt.mol
print(mf.kernel() - -153.219208484874)
print(scf.RHF(mol1).kernel() - -153.222680852335)
mf = dft.RKS(mol)
mf.xc = 'pbe,'
mf.conv_tol = 1e-7
mol1 = optimize(mf)
mymp2 = mp.MP2(scf.RHF(mol))
mol1 = optimize(mymp2)
mycc = cc.CCSD(scf.RHF(mol))
mol1 = optimize(mycc)