/usr/share/psi4/samples/cbs-xtpl-energy/test.in is in psi4-data 1:1.1-5.
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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 53 54 55 56 57 58 59 60 | #! Extrapolated water energies
import numpy as np
nucenergy_ref = 8.801465529972 #TEST
scf_dz_ref = -76.0213974638 #TEST
scf_tzvp_ref = -76.0531455176 #TEST
scf_adtz_ref = -76.059124724830 #TEST
scf_atqz_ref = -76.060985115229 #TEST
scf_adtqz_ref = -76.061691654613 #TEST
mp2_addz_ref = -76.261216702741 #TEST
mp2_atz_ref = -76.341088480148 #TEST
mp2_adtz_ref = -76.3667778886 #TEST
mp2_atqz_ref = -76.4038500042 #TEST
molecule h2o {
O
H 1 1.0
H 1 1.0 2 104.5
}
# Use DF to save some time
set {
scf_type df
mp2_type df
e_convergence 7
reference rhf
}
h2o.update_geometry()
compare_values(nucenergy_ref, h2o.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy") #TEST
# SCF TESTS
scf_dz = energy('SCF/cc-pVDZ')
compare_values(scf_dz_ref, scf_dz, 6, "SCF/DZ Energy Check") #TEST
scf_tzvp = energy('SCF/def2-TZVP')
compare_values(scf_tzvp_ref, scf_tzvp, 6, "SCF/TZVP Energy Check") #TEST
scf_adtz = energy('SCF/aug-cc-pV[23]Z')
compare_values(scf_adtz_ref, scf_adtz, 6, "SCF/a[DT]Z Energy Check") #TEST
# Three point extrapolation
# scf_adtqz = energy('SCF/aug-cc-pV[D3Q]Z')
# compare_values(scf_adtqz_ref, scf_adtqz, 6, "SCF/a[DTQ]Z Energy Check") #TEST
# MP2 TESTS
mp2_addz = energy('MP2/aug-cc-pV(D+d)Z')
compare_values(mp2_addz_ref, mp2_addz, 6, "MP2/a(D+d)Z Energy Check") #TEST
mp2_atz = energy('MP2/aug-cc-pVTZ')
compare_values(mp2_atz_ref, mp2_atz, 6, "MP2/aTZ Energy Check") #TEST
mp2_adtz = energy('MP2/aug-cc-pV[2T]Z')
compare_values(mp2_adtz_ref, mp2_adtz, 6, "MP2/a[DT]Z Energy Check") #TEST
# mp2_atqz = energy('MP2/aug-cc-pV[T,Q]Z')
# compare_values(mp2_atqz_ref, mp2_atqz, 6, "MP2/a[TQ]Z Energy Check") #TEST
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