/usr/share/psi4/samples/pywrap-basis/test.in is in psi4-data 1:1.1-5.
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 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 | #! 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.
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
}
# Auto-fragment function acts on active molecule by default ane returns
# fragmented molecule which then needs to be activated
activate(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')
compare_values(-0.004628759506, get_variable('SAPT TOTAL ENERGY'), 6, """[1] autofrag'd sapt: explicit vs. custom haDZ""") #TEST
clean()
hf_atztz = -100.0502264545521030 #TEST
hf_atz = -100.0510387060754169 #TEST
h2o_atz = -76.0489209599295464 #TEST
set_global_option('DF_BASIS_SCF', '') # clear df_basis_scf {...} to get autoaux below
# sets basis keyword
basis mybas {
assign aug-cc-pvtz
assign f cc-pvtz
}
# re-sets basis keyword
set basis aug-cc-pvtz
molecule hf {
H
F 1 1.0
}
molecule h2o {
O
H 1 1.0
H 1 1.0 2 90.0
}
# runs HF and H2O with aug-cc-pvtz
ans = energy('hf', molecule=hf)
clean()
compare_values(hf_atz, ans, 5, '[2a] HF with single basis, atz') #TEST
ans = energy('hf', molecule=h2o)
clean()
compare_values(h2o_atz, ans, 5, '[2b] H2O with single basis, atz') #TEST
# re-re-sets basis keyword
set basis mybas
# runs HF with cc-pvtz on F and aug-cc-pvtz on H
ans = energy('hf', molecule=hf)
compare_values(hf_atztz, ans, 5, '[2c] HF with mixed basis, atz + tz') #TEST
clean()
# runs H2O with aug-cc-pvtz, effectively
ans = energy('hf', molecule=h2o) #TEST
clean()
compare_values(-76.0489209599295464, ans, 5, '[2d] H2O with mixed basis, atz')
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