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psi4_adc2_pna_6w_pol_embed.py
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psi4_adc2_pna_6w_pol_embed.py
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#!/usr/bin/env python3
## vi: tabstop=4 shiftwidth=4 softtabstop=4 expandtab
import adcc
import psi4
from scipy import constants
eV = constants.value("Hartree energy in eV") # Hartree to eV
# Run SCF in psi4
mol = psi4.geometry("""
C 8.64800 1.07500 -1.71100
C 9.48200 0.43000 -0.80800
C 9.39600 0.75000 0.53800
C 8.48200 1.71200 0.99500
C 7.65300 2.34500 0.05500
C 7.73200 2.03100 -1.29200
H 10.18300 -0.30900 -1.16400
H 10.04400 0.25200 1.24700
H 6.94200 3.08900 0.38900
H 7.09700 2.51500 -2.01800
N 8.40100 2.02500 2.32500
N 8.73400 0.74100 -3.12900
O 7.98000 1.33100 -3.90100
O 9.55600 -0.11000 -3.46600
H 7.74900 2.71100 2.65200
H 8.99100 1.57500 2.99500
symmetry c1
no_reorient
no_com
""")
psi4.core.set_num_threads(4)
psi4.set_options({'basis': "sto-3g",
'scf_type': 'pk',
'pe': 'true',
'e_convergence': 1e-10,
'd_convergence': 1e-10})
psi4.set_module_options("pe", {"potfile": "pna_6w.pot"})
scf_e, wfn = psi4.energy('SCF', return_wfn=True)
# Run an adc2 calculation:
state = adcc.adc2(wfn, n_singlets=5, conv_tol=1e-8,
environment=True)
print(state.describe())