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input.dat
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input.dat
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#! Tests RHF CCSD(T)gradients
molecule h2o {
0 1
O
H 1 R
H 1 R 2 A
R = 1.0
A = 104.5
}
set {
reference rhf
basis 6-31g
r_convergence 13
e_convergence 13
d_convergence 13
qc_module ccenergy # signals to use the analytic ccsd(t) gradients
}
analytic, wfn = gradient('ccsd(t)', return_wfn=True)
fin_diff = psi4.Matrix.from_list([ #TEST
[ 0.00000000000000, 0.00000000000000, -0.02788939642641], # FINITE DIFFERENCE 5 POINT FORMULA
[ 0.00000000000000, -0.00904503210340, 0.01394469821321],
[ 0.00000000000000, 0.00904503210340, 0.01394469821321]
])
compare_matrices(analytic, fin_diff, 8, "1. RHF-CCSD(T) gradient comparison with finite differences") #TEST
molecule N2 {
0 1
N 0 0 0
N 0 0 1.118928
symmetry C1
}
set {
reference rhf
basis 6-31g
e_convergence 13
r_convergence 13
d_convergence 13
}
analytic, wfn = gradient('ccsd(t)', return_wfn=True)
fin_diff = psi4.Matrix.from_list([ #TEST
[ 0.00000000000000, 0.00000000000000, 0.03761158318898], # FINITE DIFFERENCE 5 POINT FORMULA
[ 0.00000000000000, 0.00000000000000, -0.03761158318898]
])
compare_matrices(analytic, fin_diff, 8, "2. RHF-CCSD(T) gradient comparison with finite differences") #TEST