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16-smd_solvent.py
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16-smd_solvent.py
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# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved.
#
# This program is free software: you can redistribute it and/or modify
# it under the terms of the GNU General Public License as published by
# the Free Software Foundation, either version 3 of the License, or
# (at your option) any later version.
#
# This program is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU General Public License for more details.
#
# You should have received a copy of the GNU General Public License
# along with this program. If not, see <http://www.gnu.org/licenses/>.
############################################
# Example of DFT with SMD solvent model
############################################
import pyscf
from gpu4pyscf import dft
atom = '''
O 0.0000000000 -0.0000000000 0.1174000000
H -0.7570000000 -0.0000000000 -0.4696000000
H 0.7570000000 0.0000000000 -0.4696000000
'''
mol = pyscf.M(atom=atom, basis='def2-tzvpp', verbose=1)
mf = dft.rks.RKS(mol, xc='HYB_GGA_XC_B3LYP').density_fit()
mf = mf.SMD()
mf.grids.atom_grid = (99,590)
mf.with_solvent.lebedev_order = 29 # 302 Lebedev grids
mf.with_solvent.method = 'SMD'
mf.with_solvent.solvent = 'water'
e_tot = mf.kernel()
print('total energy with SMD:', e_tot)
gradobj = mf.nuc_grad_method()
f = gradobj.kernel()
hessobj = mf.Hessian()
h = hessobj.kernel()