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input.dat
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input.dat
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#! UHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values.
#! This test should match RHF values exactly
ref_ene = -74.96590118978119
molecule {
units bohr
nocom
noreorient
O 0.134467872279 0.000255539126 0.000000000000
H -1.069804624577 1.430455315728 -0.000000000000
H -1.064298089419 -1.434510907104 -0.000000000000
}
set {
puream false
df_scf_guess false
scf_type pk
guess sad
basis sto-3g
d_convergence 10
reference uhf
}
psi4_hess, wfn = hessian('hf', return_wfn=True)
# Clean out scratch files and go again with cc-pVDZ
psi4.clean()
set {
puream true
basis cc-pvdz
}
psi4_hess = hessian('scf')
# Now repeat the test, permuting the first two atoms' coordinates;
# this exposes a (now-fixed) bug in the overlap hessian.
molecule {
units bohr
nocom
noreorient
H -1.069804624577 1.430455315728 -0.000000000000
O 0.134467872279 0.000255539126 0.000000000000
H -1.064298089419 -1.434510907104 -0.000000000000
}
psi4_hess = hessian('scf')