/usr/share/psi4/samples/opt13/test.in is in psi4-data 1:1.1-5.
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 | #! B3LYP cc-pVDZ geometry optimzation of phenylacetylene, starting from
#! not quite linear structure
b3lyp_E = -308.4136960
molecule {
0 1
C 0.50424 2.62143 -1.86897
C -0.79405 2.10443 -1.80601
C -1.78491 2.59819 -2.66154
C -1.47738 3.60745 -3.57782
C -0.17996 4.12418 -3.64086
C 0.81143 3.63137 -2.78697
H 1.27012 2.23852 -1.20693
H -2.24344 3.98980 -4.23978
H 0.05756 4.90505 -4.35040
H -1.03189 1.32372 -1.09717
H -2.78881 2.19838 -2.61341
C 2.14399 4.16411 -2.85667
C 3.26501 4.60083 -2.90366
H 4.24594 4.99166 -2.95361
}
memory 1 Gb
set {
guess sad
basis cc-pVDZ
}
energy('scf')
thisenergy = optimize('B3LYP')
compare_values(b3lyp_E, thisenergy, 6, "B3LYP energy") #TEST
|