/usr/share/psi/samples/dcft9/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 | #! UHF-ODC-12 and RHF-ODC-12 single-point energy for H2O.
#! This performs a simultaneous update of orbitals and cumulants, using DIIS extrapolation.
#! Four-virtual integrals are handled in the AO basis, where integral transformation is avoided.
#!
#! In the next RHF-ODC-12 computation, AO_BASIS=NONE is used, where four-virtual integrals
#! are transformed into MO basis.
memory 250 mb
molecule h2o {
0 1
O -1.551007 -0.114520 0.000000
H -1.934259 0.762503 0.000000
H -0.599677 0.040712 0.000000
}
set globals {
r_convergence 12
d_convergence 12
algorithm simultaneous
basis cc-pvdz
dcft_functional odc-12
}
set reference uhf
set ao_basis disk
energy('dcft')
clean()
set reference rhf
set ao_basis disk
energy('dcft')
clean()
set reference rhf
set ao_basis none
energy('dcft')
clean()
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