/usr/share/psi4/samples/cbs-xtpl-gradient/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 | #! Various gradients for a strained helium dimer and water molecule
import numpy as np
nucenergy_ref = 1.17594935242
molecule he_dimer {
He 0 0 0
He 0 0 1.8
}
# Get a reasonable guess, to save some iterations
set globals = {
scf_type pk
mp2_type conv
reference rhf
}
he_dimer.update_geometry()
# SCF TESTS
scf_dz = gradient('SCF/cc-pVDZ')
scf_tz = gradient('SCF/cc-pVTZ', dertype=0)
scf_dtz = gradient('SCF/cc-pV[23]Z', dertype=0)
scf_dtz = gradient('SCF/cc-pV[23]Z')
# We do not currently test at this high of angular momentum
# scf_dtqz = gradient('SCF/cc-pV[DTQ]Z')
# MP2 TESTS
mp2_dtz = gradient('MP2/cc-pV[DT]Z')
mp2_dtz = gradient('MP2/cc-pV[DT]Z', dertype='energy')
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