/usr/share/psi/samples/castup3/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 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 | #! SCF with various combinations of pk/density-fitting, castup/no-castup,
#! and spherical/cartesian settings. Demonstrates that puream setting is
#! getting set by orbital basis for all df/castup parts of calc. Demonstrates
#! that answer doesn't depend on presence/absence of castup. Demonstrates (by
#! comparison to castup2) that output file doesn't depend on options
#! (scf_type) being set global or local. This input uses local.
memory 256 mb
molecule zinc {
0 1
C
}
set basis 6-31g*
set df_basis_scf cc-pvdz-jkfit
set scf scf_type pk
banner('ITEM 1')
energy('scf')
clean()
set scf scf_type pk
set basis_guess on
set df_basis_guess yes
banner('ITEM 2')
energy('scf')
set basis_guess false
set df_basis_guess false
revoke_local_option_changed('SCF', 'BASIS_GUESS')
revoke_local_option_changed('SCF', 'DF_BASIS_GUESS')
clean()
set scf scf_type df
banner('ITEM 3')
energy('scf')
clean()
set scf scf_type df
set basis_guess true
set df_basis_guess true
banner('ITEM 4')
energy('scf')
set basis_guess false
set df_basis_guess false
revoke_local_option_changed('SCF', 'BASIS_GUESS')
revoke_local_option_changed('SCF', 'DF_BASIS_GUESS')
clean()
set scf scf_type pk
set puream true
banner('ITEM 5')
energy('scf')
clean()
set scf scf_type pk
set basis_guess true
set df_basis_guess true
set puream true
banner('ITEM 6')
energy('scf')
set basis_guess false
set df_basis_guess false
revoke_local_option_changed('SCF', 'BASIS_GUESS')
revoke_local_option_changed('SCF', 'DF_BASIS_GUESS')
clean()
set scf scf_type df
set puream true
banner('ITEM 7')
energy('scf')
clean()
set scf scf_type df
set basis_guess true
set df_basis_guess true
set puream true
banner('ITEM 8')
energy('scf')
set basis_guess false
set df_basis_guess false
revoke_local_option_changed('SCF', 'BASIS_GUESS')
revoke_local_option_changed('SCF', 'DF_BASIS_GUESS')
clean()
set scf scf_type pk
set puream false
banner('ITEM 9')
energy('scf')
clean()
set scf scf_type pk
set basis_guess true
set df_basis_guess true
set puream false
banner('ITEM 10')
energy('scf')
set basis_guess false
set df_basis_guess false
revoke_local_option_changed('SCF', 'BASIS_GUESS')
revoke_local_option_changed('SCF', 'DF_BASIS_GUESS')
clean()
set scf scf_type df
set puream false
banner('ITEM 11')
energy('scf')
clean()
set scf scf_type df
set basis_guess true
set df_basis_guess true
set puream false
banner('ITEM 12')
energy('scf')
set basis_guess false
set df_basis_guess false
revoke_local_option_changed('SCF', 'BASIS_GUESS')
revoke_local_option_changed('SCF', 'DF_BASIS_GUESS')
clean()
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