/usr/share/psi/samples/dcft-grad2/input.dat is in psi4-data 1:0.3-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 | #! RHF-ODC-12 analytic gradient computations for H2O use
#! AO_BASIS=DISK and AO_BASIS=NONE, respectively.
#!
#! RHF-ODC-06 analytic gradient computations for H2O use
#! AO_BASIS=DISK and AO_BASIS=NONE, respectively.
memory 250 mb
# RHF-ODC-12 gradients
ref_vals_odc12 = [
[-0.000463315203, 0.011184720362, 0.000000000000],
[-0.000214140480, -0.007910878984, 0.000000000000],
[ 0.000677455683, -0.003273841378, 0.000000000000]
]
ref_grad_odc12 = psi4.Matrix(3, 3)
ref_grad_odc12.set(ref_vals_odc12)
# RHF-ODC-06 gradients
ref_vals_odc06 = [
[ 0.000515887175, 0.012925332081, 0.000000000000],
[ 0.000220010700, -0.009272548044, 0.000000000000],
[-0.000735897876, -0.003652784037, 0.000000000000]
]
ref_grad_odc06 = psi4.Matrix(3, 3)
ref_grad_odc06.set(ref_vals_odc06)
molecule h2o {
0 1
O -1.551007 -0.114520 0.000000
H -1.934259 0.762503 0.000000
H -0.599677 0.040712 0.000000
}
set globals {
r_convergence 12
d_convergence 12
algorithm simultaneous
basis cc-pvdz
reference rhf
}
set dcft_functional odc-12
set ao_basis disk
gradient('dcft')
grad = psi4.wavefunction().gradient()
compare_matrices(ref_grad_odc12, grad, 8, "RHF-ODC-12 analytic gradient (simultaneous, ao_basis=disk)")
clean()
set dcft_functional odc-12
set ao_basis none
gradient('dcft')
grad = psi4.wavefunction().gradient()
compare_matrices(ref_grad_odc12, grad, 8, "RHF-ODC-12 analytic gradient (simultaneous, ao_basis=none)")
clean()
set dcft_functional odc-06
set ao_basis disk
gradient('dcft')
grad = psi4.wavefunction().gradient()
compare_matrices(ref_grad_odc06, grad, 8, "RHF-ODC-06 analytic gradient (simultaneous, ao_basis=disk)")
clean()
set dcft_functional odc-06
set ao_basis none
gradient('dcft')
grad = psi4.wavefunction().gradient()
compare_matrices(ref_grad_odc06, grad, 8, "RHF-ODC-06 analytic gradient (simultaneous, ao_basis=none)")
clean()
|