/usr/share/psi4/samples/dfmp2-3/test.in is in psi4-data 1:1.1-5.
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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 43 | #! DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry
ref_vals = [ #TEST
[ 0.0040014655, 0.0000000000, 0.0069307508], #TEST
[-0.0040014655, 0.0000000000, 0.0069307508], #TEST
[-0.0080028871, 0.0000000000, 0.0000000000], #TEST
[-0.0040014655, 0.0000000000, -0.0069307508], #TEST
[ 0.0040014655, 0.0000000000, -0.0069307508], #TEST
[ 0.0080028871, 0.0000000000, 0.0000000000], #TEST
[ 0.0047224616, 0.0000000000, 0.0081795432], #TEST
[-0.0047224616, 0.0000000000, 0.0081795432], #TEST
[-0.0094449331, 0.0000000000, 0.0000000000], #TEST
[-0.0047224616, 0.0000000000, -0.0081795432], #TEST
[ 0.0047224616, 0.0000000000, -0.0081795432], #TEST
[ 0.0094449331, 0.0000000000, 0.0000000000] #TEST
] #TEST
ref = psi4.Matrix(12, 3) #TEST
ref.set(ref_vals) #TEST
molecule {
C -0.694303272975 -0.000000000000 -1.202568545351
C 0.694303272975 0.000000000000 -1.202568545351
C 1.388606546154 0.000000000000 0.000000000000
C 0.694303272975 0.000000000000 1.202568545351
C -0.694303272975 -0.000000000000 1.202568545351
C -1.388606546154 -0.000000000000 0.000000000000
H -1.235418032354 -0.000000000000 -2.139806800843
H 1.235418032354 0.000000000000 -2.139806800843
H 2.470836065313 0.000000000000 0.000000000000
H 1.235418032354 0.000000000000 2.139806800843
H -1.235418032354 -0.000000000000 2.139806800843
H -2.470836065313 -0.000000000000 0.000000000000
}
set {
scf_type df
basis cc-pvdz
freeze_core true
mp2_type df
}
grad = gradient("mp2")
compare_matrices(ref, grad, 7, "Analytic gradients, vs. 5 point numerical values") #TEST
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