/usr/share/psi/samples/mints2/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 | #! A test of the basis specification. A benzene atom is defined using a ZMatrix containing dummy atoms
#! and various basis sets are assigned to different atoms. The symmetry of the molecule is automatically
#! lowered to account for the different basis sets.
memory 250 mb
molecule bz {
X
X 1 RXX
X 2 RXX 1 90.0
C 3 RCC 2 90.0 1 0.0
C 3 RCC 2 90.0 1 60.0
C1 3 RCC 2 90.0 1 120.0
C 3 RCC 2 90.0 1 180.0
C1 3 RCC 2 90.0 1 240.0
C 3 RCC 2 90.0 1 300.0
H1 3 RCH 2 90.0 1 0.0
H 3 RCH 2 90.0 1 60.0
H 3 RCH 2 90.0 1 120.0
H1 3 RCH 2 90.0 1 180.0
H 3 RCH 2 90.0 1 240.0
H 3 RCH 2 90.0 1 300.0
RCC = 1.3915
RCH = 2.4715
RXX = 1.00
}
# Here we specify some of the basis sets manually. They could be written to one or more external
# files and included with the command
#
# basis file relative/path/to/basis.file
#
# or
#
# basis file /absolute/path/to/basis.file
#
# The format of these external files follows the same format as those below, where there's a [name]
# tag before the standard G94 basis set specification:
# [DZ]
# spherical
# ****
# H 0
# S 3 1.00
# 19.2406000 0.0328280
# 2.8992000 0.2312080
# 0.6534000 0.8172380
# S 1 1.00
# 0.1776000 1.0000000
# ****
# C 0
# definition of carbon atom DZ basis...
# ****
# Any more atoms needed...
# ****
# The keywords cartesian or spherical are optional and provide default behavior if the
# puream keyword is not set. Multiple basis sets can appear in the same file, as long
# as there is a [name] tag above the definition of each basis set. The basis sets specified
# using either "basis" or "basis file" keywords are utilized first (in the order specified
# in the input file). Any remaining basis sets required are extracted from the built-in library,
# if they exist, or an error message is printed.
basis {
#
# We start by assigning basis sets to atoms. These commands can go anywhere in the basis block
#
# First, assign DZ to all atoms
assign DZ
# Now, assign 3-21G to all carbon atoms
assign C my3-21G
# The two atoms labelled H1 get a STO-3G basis two
assign H1 sto-3g
# Carbons 3 and 5 get a STO-3G basis, too
assign C1 sto-3g
# With all these in place, the symmetry is lowered to C2v automatically
# The commands are applied in order i.e., adding a line like
# assign cc-pvtz
# here would override all of the above and assign cc-pvtz to all atoms
#
# Now we define the basis sets. N.B. Indentation does not matter; it just looks prettier.
#
[my3-21G] #This is really the standard 3-21G basis, but with a different name
cartesian
****
H 0
S 2 1.00
5.4471780 0.1562850
0.8245470 0.9046910
S 1 1.00
0.1831920 1.0000000
****
C 0
S 3 1.00
172.2560000 0.0617669
25.9109000 0.3587940
5.5333500 0.7007130
SP 2 1.00
3.6649800 -0.3958970 0.2364600
0.7705450 1.2158400 0.8606190
SP 1 1.00
0.1958570 1.0000000 1.0000000
****
[DZ]
spherical
****
H 0
S 3 1.00
19.2406000 0.0328280
2.8992000 0.2312080
0.6534000 0.8172380
S 1 1.00
0.1776000 1.0000000
****
}
set d_convergence 11
set e_convergence 11
set scf_type pk
scfenergy = energy('scf')
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