/usr/share/psi/samples/dcft8/input.dat is in psi4-data 1:0.3-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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 61 62 63 64 65 66 67 | #! DCFT calculation for the NH3+ radical using the ODC-12 and ODC-13 functionals. This performs both
#! simultaneous and QC update of the orbitals and cumulant using DIIS extrapolation.
#! Four-virtual integrals are first handled in the MO Basis for the first two energy computations.
#! In the next computation ao_basis=disk algorithm is used, where the transformation of integrals for
#! four-virtual case is avoided.
memory 250 mb
# ODC-13
molecule NH3 {
1 2
N
X 1 r
H 1 r 2 TDA
H 1 r 2 TDA 3 120
H 1 r 2 TDA 4 120
r = 1.09
}
set globals {
r_convergence 12
d_convergence 12
ao_basis disk
algorithm simultaneous
basis sto-3g
reference uhf
}
#ODC-12 (Lambda_3)
set three_particle perturbative
set dcft_functional odc-12
set ao_basis none
set algorithm simultaneous
energy('dcft')
set ao_basis disk
set algorithm simultaneous
energy('dcft')
set ao_basis none
set algorithm qc
set qc_type simultaneous
energy('dcft')
#ODC-13 (Lambda_3)
set three_particle perturbative
set dcft_functional odc-13
set ao_basis none
set algorithm simultaneous
energy('dcft')
set ao_basis disk
set algorithm simultaneous
energy('dcft')
set ao_basis none
set algorithm qc
set qc_type simultaneous
energy('dcft')
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