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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 | #! DFT integral algorithms test, performing w-B97 RKS and UKS computations on water and its cation,
#! using all of the different integral algorithms. This tests both the ERI and ERF integrals.
memory 250 mb
algorithms = ["PK", "OUT_OF_CORE", "DIRECT", "DF"]
molecule h2o {
0 1
O
H 1 1.0
H 1 1.0 2 104.5
}
set globals {
basis sto-3g
dft_spherical_points 302
dft_radial_points 99
}
for n,algorithm in enumerate(algorithms):
set scf_type $algorithm
E = energy('wB97')
molecule h2op {
1 2
O
H 1 1.0
H 1 1.0 2 104.5
}
set basis sto-3g
set reference uks
for n, algorithm in enumerate(algorithms):
set scf_type $algorithm
E = energy('wB97')
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