/usr/share/doc/psi4/examples/dfmp2-1.dat is in psi4-data 1:0.3-5.
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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 | #! Density fitted MP2 cc-PVDZ/cc-pVDZ-RI computation of formic acid dimer binding energy
#! using automatic counterpoise correction. Monomers are specified using Cartesian coordinates.
memory 250 mb
molecule formic_dim {
0 1
C -1.888896 -0.179692 0.000000
O -1.493280 1.073689 0.000000
O -1.170435 -1.166590 0.000000
H -2.979488 -0.258829 0.000000
H -0.498833 1.107195 0.000000
--
0 1
C 1.888896 0.179692 0.000000
O 1.493280 -1.073689 0.000000
O 1.170435 1.166590 0.000000
H 2.979488 0.258829 0.000000
H 0.498833 -1.107195 0.000000
units angstrom
no_reorient
}
set globals {
basis cc-pvdz
df_basis_scf cc-pvdz-jkfit
df_basis_mp2 cc-pvdz-ri
# not necessary to specify df_basis* for most basis sets
scf_type df
guess sad
d_convergence 11
}
e_cp = cp('df-mp2')
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