/usr/share/psi/samples/dcft-grad1/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 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 | #! DCFT DC-06 gradient for the O2 molecule with cc-pVDZ basis set
memory 250 mb
molecule o2 {
0 3
O
O 1 R
units bohr
R = 2.400
}
set {
basis cc-pvdz
r_convergence 11
diis_start_convergence 1e-2
qc_coupling true
reference uhf
}
#AO_BASIS = NONE
set ao_basis none
set dcft_functional dc-06
set algorithm simultaneous
gradient('dcft')
set ao_basis none
set dcft_functional dc-06
set algorithm qc
gradient('dcft')
set ao_basis none
set dcft_functional odc-06
set algorithm simultaneous
gradient('dcft')
set ao_basis none
set dcft_functional odc-06
set algorithm qc
gradient('dcft')
set ao_basis none
set dcft_functional odc-12
set algorithm simultaneous
gradient('dcft')
set ao_basis none
set dcft_functional odc-12
set algorithm qc
gradient('dcft')
set ao_basis none
set dcft_functional odc-13
set algorithm simultaneous
gradient('dcft')
set ao_basis none
set dcft_functional odc-13
set algorithm qc
gradient('dcft')
#AO_BASIS = DISK
set ao_basis disk
set dcft_functional dc-06
set algorithm simultaneous
gradient('dcft')
set ao_basis disk
set dcft_functional odc-06
set algorithm simultaneous
gradient('dcft')
set ao_basis disk
set dcft_functional odc-12
set algorithm simultaneous
gradient('dcft')
set ao_basis disk
set dcft_functional odc-13
set algorithm simultaneous
gradient('dcft')
|