/usr/share/psi4/samples/cbs-xtpl-energy/input.dat 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 | #! Extrapolated water energies
import numpy as np
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()
# SCF TESTS
scf_dz = energy('SCF/cc-pVDZ')
scf_tzvp = energy('SCF/def2-TZVP')
scf_adtz = energy('SCF/aug-cc-pV[23]Z')
# Three point extrapolation
# scf_adtqz = energy('SCF/aug-cc-pV[D3Q]Z')
# MP2 TESTS
mp2_addz = energy('MP2/aug-cc-pV(D+d)Z')
mp2_atz = energy('MP2/aug-cc-pVTZ')
mp2_adtz = energy('MP2/aug-cc-pV[2T]Z')
# mp2_atqz = energy('MP2/aug-cc-pV[T,Q]Z')
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