/usr/share/psi/samples/x2c1/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 | # Test of SFX2C-1e on water uncontracted cc-pVDZ-DK
# The reference numbers are from Lan Cheng's implementation in Cfour
molecule h2o {
O
H 1 R
H 1 R 2 A
R = 2.0
A = 104.5
units bohr
}
set {
scf_type pk
}
basis {
spherical
****
H 0
S 1 1.00
13.0100000 1.0000000
S 1 1.00
1.9620000 1.0000000
S 1 1.00
0.4446000 1.0000000
S 1 1.00
0.1220000 1.0000000
P 1 1.00
0.7270000 1.0000000
****
O 0
S 1 1.00
11720.0000000 1.0000000
S 1 1.00
1759.0000000 1.0000000
S 1 1.00
400.8000000 1.0000000
S 1 1.00
113.7000000 1.0000000
S 1 1.00
37.0300000 1.0000000
S 1 1.00
13.2700000 1.0000000
S 1 1.00
5.0250000 1.0000000
S 1 1.00
1.0130000 1.0000000
S 1 1.00
0.3023000 1.0000000
P 1 1.00
17.7000000 1.0000000
P 1 1.00
3.8540000 1.0000000
P 1 1.00
1.0460000 1.0000000
P 1 1.00
0.2753000 1.0000000
D 1 1.00
1.1850000 1.0000000
****
}
testnr = energy('scf')
set relativistic x2c
testrel = energy('scf')
|