/usr/share/psi/samples/sapt2/input.dat is in psi4-data 1:0.3-5.
This file is owned by root:root, with mode 0o644.
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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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 | #! SAPT0 aug-cc-pVDZ computation of the benzene-methane interaction energy,
#! using the aug-pVDZ-JKFIT DF basis for SCF, the aug-cc-pVDZ-RI DF basis for
#! SAPT0 induction and dispersion, and the aug-pVDZ-JKFIT DF basis for SAPT0
#! electrostatics and induction. This example uses frozen core as well as
#! asyncronous I/O while forming the DF integrals and CPHF coefficients.
memory 250 mb
molecule benzene_methane {
0 1
C 1.3932178 0.0362913 -0.6332803
C 0.7280364 -1.1884015 -0.6333017
C -0.6651797 -1.2247077 -0.6332803
C -1.3932041 -0.0362972 -0.6333017
C -0.7280381 1.1884163 -0.6332803
C 0.6651677 1.2246987 -0.6333017
H 2.4742737 0.0644484 -0.6317240
H 1.2929588 -2.1105409 -0.6317401
H -1.1813229 -2.1750081 -0.6317240
H -2.4742614 -0.0644647 -0.6317401
H -1.2929508 2.1105596 -0.6317240
H 1.1813026 2.1750056 -0.6317401
--
0 1
C 0.0000000 0.0000000 3.0826195
H 0.5868776 0.8381742 3.4463772
H -1.0193189 0.0891638 3.4463772
H 0.0000000 0.0000000 1.9966697
H 0.4324413 -0.9273380 3.4463772
units angstrom
}
set globals {
basis aug-cc-pvdz
df_basis_scf aug-cc-pvdz-jkfit
df_basis_sapt aug-cc-pvdz-ri
df_basis_elst aug-cc-pvdz-jkfit
guess sad
scf_type df
puream true
print 1
basis_guess true
}
set sapt {
freeze_core true
aio_cphf true
aio_df_ints true
}
energy('sapt0')
Eelst = psi4.get_variable("SAPT ELST ENERGY")
Eexch = psi4.get_variable("SAPT EXCH ENERGY")
Eind = psi4.get_variable("SAPT IND ENERGY")
Edisp = psi4.get_variable("SAPT DISP ENERGY")
ET = psi4.get_variable("SAPT SAPT0 ENERGY")
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