/usr/share/psi/samples/ghosts/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 70 71 | #! Density fitted MP2 cc-PVDZ/cc-pVDZ-RI computation of formic acid dimer binding energy
#! using explicit specification of ghost atoms. This is equivalent to the dfmp2_1 sample
#! but uses both (equivalent) specifications of ghost atoms in a manual counterpoise correction.
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
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
}
set globals {
basis cc-pvdz
scf_type df
guess sad
d_convergence 11
}
e_dim = energy('df-mp2')
# The @ symbol represents a ghost atom
molecule mon_b {
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
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
}
set basis cc-pvdz
e_mon_b = energy('df-mp2')
# The Gh(X) notation also represents a ghost atom
molecule mon_a {
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
Gh(C) 1.888896 0.179692 0.000000
Gh(O) 1.493280 -1.073689 0.000000
Gh(O) 1.170435 1.166590 0.000000
Gh(H) 2.979488 0.258829 0.000000
Gh(H) 0.498833 -1.107195 0.000000
}
# We have to specify the basis set again, not that the
set basis cc-pvdz
e_mon_a = energy('df-mp2')
e_cp = e_dim - e_mon_a - e_mon_b
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