/usr/share/psi/samples/mints8/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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 | #! Patch of a glycine with a methyl group, to make alanine, then DF-SCF
#! energy calculation with the cc-pVDZ basis set
memory 500 MB
molecule alanine {
N -1.527107413251 0.745960643462 0.766603000356
C -0.075844098953 0.811790225041 0.711418672248
C 0.503195220163 -0.247849447550 -0.215671574613
O -0.351261319421 -0.748978309671 -1.089590304723
O 1.639498336738 -0.571249748886 -0.174705953194
H -1.207655674855 -0.365913941094 -0.918035522052
C 2 rCC 3 aCCC 1 dCCCN
H 7 rCH1 2 aHCC1 3 dHCCC1
H 7 rCH2 2 aHCC2 3 dHCCC2
H 7 rCH3 2 aHCC3 3 dHCCC3
H 0.221781602033 1.772570540211 0.286988509018
H -1.833601608592 0.108401996052 1.481873213172
H -1.925572581453 1.640882152784 0.986471814808
aCCC = 108.0
rCC = 1.4
dCCCN = 120
rCH1 = 1.08
rCH2 = 1.08
rCH3 = 1.08
aHCC1 = 109.0
aHCC2 = 109.0
aHCC3 = 109.0
dHCCC1 = 0.0
dHCCC2 = 120.0
dHCCC3 = 240.0
no_reorient
}
set {
basis cc-pVDZ
scf_type df
}
E = energy('scf')
gorig = alanine.geometry()
str = alanine.create_psi4_string_from_molecule()
nalanine = geometry(str)
nalanine.update_geometry()
gnew = nalanine.geometry()
print_out(str)
molecule trimer {
O 0.0 0.0 0.0
H 1.0 0.0 0.0
H 0.0 1.0 mouse
--
-2 3
S 2.0 2.0 2.0
H 3.0 2.0 2.0
H 2.0 3.0 mouse
--
@Ne -2.0 -2.0 -2.0
symmetry c1
no_com
units = bohr
}
trimer.mouse = 0.5
set basis 6-31g*
E = energy('scf')
gorig = trimer.geometry()
str = trimer.create_psi4_string_from_molecule()
ntrimer= geometry(str)
ntrimer.update_geometry()
gnew = ntrimer.geometry()
print_out(str)
molecule test14 {
0 1
H 0.35854975 -0.09945835 0.00000000
F 1.28985881 -0.09945835 0.00000000
--
0 2
O -1.44698611 0.06135708 0.00000000
H -1.70882231 1.00055573 0.00000000
}
set basis sto-3g
set reference uhf
energy('scf')
test14.set_ghost_fragment(2)
test14.update_geometry()
str = test14.create_psi4_string_from_molecule()
atest14 = geometry(str)
atest14.update_geometry()
print_out("monoA\n")
atest14.print_out()
test14.set_active_fragment(2)
test14.set_ghost_fragment(1)
test14.update_geometry()
str = test14.create_psi4_string_from_molecule()
btest14 = geometry(str)
btest14.update_geometry()
print_out("monoB\n")
btest14.print_out()
molecule zmat {
0 1
X
X 1 1.000000
C 2 CQ 1 90.000000
C 3 CQ 2 60.000000 1 90.000000
C 4 CQ 2 60.000000 1 90.000000
C 5 CQ 2 60.000000 1 90.000000
C 6 CQ 2 60.000000 1 90.000000
C 7 CQ 2 60.000000 1 90.000000
X 3 1.000000 2 90.000000 1 0.000000
H 3 CH1 9 90.000000 2 180.000000
H 4 CH1 3 120.000000 2 180.000000
H 5 CH1 4 120.000000 2 180.000000
H 6 CH1 5 120.000000 2 180.000000
H 7 CH1 6 120.000000 2 180.000000
H 8 CH1 7 120.000000 2 180.000000
--
0 1
C 2 R 3 90.000000 9 0.000000
H 16 CH2 2 0.000000 3 0.000000
H 16 CH2 2 HCH 3 0.000000
H 16 CH2 17 HCH 18 120.000000
H 16 CH2 17 HCH 18 240.000000
HCH = 109.4712090000
CH1 = 1.0952100000
CQ = 1.4057310000
R = 6.0000000000
CH2 = 1.0995030000
}
zmat.update_geometry()
str = zmat.create_psi4_string_from_molecule()
zmat.print_in_input_format()
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