/usr/share/doc/psi4/examples/scf-guess-read.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 | #! Sample UHF/cc-pVDZ H2O computation on a doublet cation, using
#! RHF/cc-pVDZ orbitals for the closed-shell neutral as a guess
memory 250 mb
molecule h2o {
O
H 1 0.96
H 1 0.96 2 104.5
}
# keep the MO orbitals file around even after the clean() function below
psi4_io.set_specific_retention(PSIF_SCF_MOS,True)
set scf d_convergence 6
set basis cc-pVDZ
energy('scf')
clean()
h2o.set_multiplicity(2)
h2o.set_molecular_charge(1)
set scf reference uhf
set scf guess read
energy('scf')
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