/usr/share/psi/samples/sapt4/input.dat is in psi4-data 1:0.3-5.
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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 | #! SAPT2+(3) aug-cc-pVDZ computation of the formamide dimer interaction
#! energy, using the aug-cc-pVDZ-JKFIT DF basis for SCF and aug-cc-pVDZ-RI
#! for SAPT. This example uses frozen core as well as MP2 natural orbital
#! approximations.
memory 500 mb
molecule formamide_dimer {
0 1
C -2.018649 0.052883 0.000000
O -1.452200 1.143634 0.000000
N -1.407770 -1.142484 0.000000
H -1.964596 -1.977036 0.000000
H -0.387244 -1.207782 0.000000
H -3.117061 -0.013701 0.000000
--
0 1
C 2.018649 -0.052883 0.000000
O 1.452200 -1.143634 0.000000
N 1.407770 1.142484 0.000000
H 1.964596 1.977036 0.000000
H 0.387244 1.207782 0.000000
H 3.117061 0.013701 0.000000
units angstrom
}
set globals {
basis aug-cc-pvdz
df_basis_sapt aug-cc-pvdz-ri
df_basis_scf aug-cc-pvdz-jkfit
guess sad
scf_type df
puream true
print 1
basis_guess true
}
set sapt {
freeze_core true
nat_orbs_t3 true
}
energy('sapt2+(3)')
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")
ESAPT0 = psi4.get_variable("SAPT SAPT0 ENERGY")
ESAPT2 = psi4.get_variable("SAPT SAPT2 ENERGY")
ESAPT2p = psi4.get_variable("SAPT SAPT2+ ENERGY")
ESAPT2pp3 = psi4.get_variable("SAPT SAPT2+(3) ENERGY")
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