def template_cvs_adc2_h2o(self, basis):
results = {}
for b in backends:
scfres = cached_backend_hf(b, "h2o", basis, conv_tol=1e-10)
results[b] = adcc.cvs_adc2(scfres,
n_singlets=5,
core_orbitals=1,
conv_tol=1e-9)
compare_adc_results(results, 5e-8)
mol = gto.M(
atom="""
O 0 0 0
H 0 0 1.795239827225189
H 1.693194615993441 0 -0.599043184453037
""",
basis='cc-pcvtz',
unit="Bohr"
)
scfres = scf.RHF(mol)
scfres.conv_tol = 1e-12
scfres.conv_tol_grad = 1e-9
scfres.kernel()
# Run CVS-ADC(2) and relax to ADC(2) for O-edge
state = adcc.cvs_adc2(scfres, conv_tol=1e-8, core_orbitals=1, n_singlets=10)
state_relaxed = relax_cvs(scfres, "adc2", state)
# Print results
print()
print(state.describe())
print()
print()
print(state_relaxed.describe())
print()
state.plot_spectrum(label="CVS-ADC(2)")
state_relaxed.plot_spectrum(label="General ADC(2)")
print("Residual norms: ", state_relaxed.residual_norms)
plt.legend()
#!/usr/bin/env python3 ## vi: tabstop=4 shiftwidth=4 softtabstop=4 expandtab import adcc from import_data import import_data # Gather preliminary data data = import_data() # Run an cvs-adc2 calculation: singlets = adcc.cvs_adc2(data, n_core_orbitals=1, n_singlets=1, conv_tol=1e-8) triplets = adcc.cvs_adc2(singlets.matrix, n_triplets=2, conv_tol=1e-8) # Note: Above n_core_orbitals is not required again, since the precise CVS # splitting is already encoded in the matrix. print(singlets.describe()) print(triplets.describe())
import adcc
mol = psi4.geometry("""
O 0 0 0
H 0 0 1.795239827225189
H 1.693194615993441 0 -0.599043184453037
symmetry c1
units au
""")
# set the number of cores equal to the auto-determined value from
# the adcc ThreadPool
psi4.set_num_threads(adcc.thread_pool.n_cores)
psi4.core.be_quiet()
psi4.set_options({
'basis': "cc-pvdz",
'scf_type': 'pk',
'e_convergence': 1e-12,
'd_convergence': 1e-8
})
scf_e, wfn = psi4.energy('SCF', return_wfn=True)
# Run an adc2 calculation:
state = adcc.cvs_adc2(wfn, n_singlets=5, n_core_orbitals=1)
print(state.describe())
state.plot_spectrum()
plt.savefig("psi4_ccpvdz_cvs_adc2_spectrum.pdf")
