/usr/share/psi4/samples/fd-gradient/input.dat is in psi4-data 1:1.1-5.
This file is owned by root:root, with mode 0o644.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 | #! SCF STO-3G finite-difference tests
molecule h2o {
symmetry c1
O
H 1 1.0
H 1 1.0 2 104.5
}
set { basis sto-3g }
set findif { print 2 }
# In C1, test gradients by 3-point formula ; default is disp_size = .005
anal_grad = gradient('scf')
set findif { points 3 }
fd_grad = gradient('scf', dertype=0)
# Test gradient by 5-point formula
set findif { points 5 }
fd_grad = gradient('scf', dertype=0)
clean()
molecule h2o {
O
H 1 1.0
H 1 1.0 2 104.5
}
set { basis sto-3g }
# In C2v, test gradient by 3-point formula ; default is disp_size = .005
set findif { points 3 }
fd_grad = gradient('scf', dertype=0)
# Test gradient by 5-point formula
set findif { points 5 }
fd_grad = gradient('scf', dertype=0)
|