def test_nr_CASCI(self):
mf = scf.RHF(mol)
mf.verbose = 0
mf.kernel()
mc = cosmo.cosmo_(mcscf.CASCI(mf, 4, 4))
self.assertAlmostEqual(mc.kernel(mc.sort_mo([3,4,6,7]))[0],
-76.0107164465, 8)
def test_nr_CASCI(self):
mf = scf.RHF(mol)
mf.verbose = 0
mf.kernel()
mc = cosmo.cosmo_(mcscf.CASCI(mf, 4, 4))
self.assertAlmostEqual(
mc.kernel(mc.sort_mo([3, 4, 6, 7]))[0], -76.0107164465, 8)
def test_nr_CASSCF(self):
mf = scf.RHF(mol)
mf.verbose = 0
mf.kernel()
mc = cosmo.cosmo_(mcscf.CASSCF(mf, 4, 4))
mc.verbose = 4
self.assertAlmostEqual(
mc.kernel(mc.sort_mo([3, 4, 6, 7]))[0], -76.0656799183, 8)
def test_nr_CASSCF(self):
mf = scf.RHF(mol)
mf.verbose = 0
mf.kernel()
mc = cosmo.cosmo_(mcscf.CASSCF(mf, 4, 4))
mc.verbose = 4
self.assertAlmostEqual(mc.kernel(mc.sort_mo([3,4,6,7]))[0],
-76.0656799183, 8)
def test_nr_rks(self):
mf = cosmo.cosmo_(dft.RKS(mol))
mf.xc = 'b3lypg'
mf.conv_tol = 1e-11
self.assertAlmostEqual(mf.kernel(), -76.407553915, 9)
def test_nr_rhf(self):
mf = cosmo.cosmo_(scf.RHF(mol))
mf.conv_tol = 1e-11
self.assertAlmostEqual(mf.kernel(), -76.0030675691, 9)
##################################################
#
# Vertical excitation
#
##################################################
#
# 1. Equilibrium solvation for ground state
#
# "sol.dm = None" allows the solvation relaxing to equilibruim wrt the system
# ground state
#
sol = cosmo.COSMO(mol)
sol.dm = None
mc = cosmo.cosmo_(mcscf.CASSCF(mf, 5, 6), sol)
mo = mc.sort_mo_by_irrep({'Ag':2, 'B1g':1, 'B2g':1, 'B3g':1})
mc.kernel(mo)
mo = mc.mo_coeff
#
# 2. Frozen solvation of ground state for excited states
#
# Assigning certain density matrix to sol.dm can force the solvent object to
# compute the solvation correction with the given density matrix.
# sol._dm_guess is the system density matrix of the last iteration from
# previous calculation. Setting "sol.dm = sol._dm_guess" freezes the
# ground state solvent effects in the excitated calculation.
#
sol.dm = sol._dm_guess
mc = cosmo.cosmo_(mcscf.CASCI(mf, 5, 6), sol)
def test_nr_rks(self):
mf = cosmo.cosmo_(dft.RKS(mol))
mf.xc = 'b3lypg'
mf.conv_tol = 1e-11
self.assertAlmostEqual(mf.kernel(), -76.407553915, 9)
def test_nr_rhf(self):
mf = cosmo.cosmo_(scf.RHF(mol))
mf.conv_tol = 1e-11
self.assertAlmostEqual(mf.kernel(), -76.0030675691, 9)