/usr/share/psi/samples/pywrap-basis/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 | #! SAPT calculation on bimolecular complex where monomers are unspecified
#! so driver auto-fragments it. Basis set and auxiliary basis sets are
#! assigned by atom type.
memory 200 mb
molecule dimer {
0 1
N -1.578718 -0.046611 0.000000
N 1.578718 0.046611 0.000000
H -2.158621 0.136396 -0.809565
H 0.849471 -0.658193 0.000000
H -2.158621 0.136396 0.809565
H -0.849471 0.658193 0.000000
H 2.158621 -0.136396 -0.809565
H 2.158621 -0.136396 0.809565
units angstrom
}
# Just as the basis must be specified after each molecule {...} block, the
# auto-fragment function that redefines the molecule into a fragmented
# molecule must be placed before the basis set in the input file
auto_fragments('')
# Effectively "set basis heavy-aug-cc-pvdz"
basis {
assign aug-cc-pvdz # All atoms use this orbital basis now
assign H cc-pvdz # H uses this orbital basis set, the other atoms retain their defaults
}
df_basis_scf {
assign aug-cc-pvdz-jkfit # All atoms use this RI basis for SCF now, too
assign H cc-pvdz-jkfit # H uses this fitting basis for SCF, other atoms still use the aDZ-JKFIT
}
df_basis_sapt {
assign aug-cc-pvdz-ri # All atoms use this RI basis for SAPT now, too
assign H cc-pvdz-ri # H uses this fitting basis for SCF, other atoms still use the aDZ-RI
}
set scf_type df
energy('sapt0')
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