/usr/share/psi/samples/dfmp2-4/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 | #! conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2
memory 250 mb
molecule h2o {
O
H 1 1.0
H 1 1.0 2 90.0
}
set basis cc-pvdz
print(' Testing mp2 (df) ...')
val = energy('mp2')
clean()
set mp2_type conv
print(' Testing mp2 (conv) ...')
val = energy('mp2')
clean()
set mp2_os_scale 1.2
set mp2_ss_scale 0.33333333333333333
set mp2_type df
print(' Testing explicit scs mp2 (df) ...')
val = energy('mp2')
clean()
set mp2_type conv
print(' Testing explicit mp2 (conv) ...')
val = energy('mp2')
compare_values(conv_mp2tot, val, 5, 'mp2 return')
clean()
set mp2_os_scale 0.5
set mp2_ss_scale 0.5
set mp2_type df
print(' Testing user-def scs mp2 (df) ...')
val = energy('mp2')
clean()
set mp2_type conv
print(' Testing user-def scs mp2 (conv) ...')
val = energy('mp2')
clean()
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