/usr/share/psi/samples/scf11-freq-from-energies/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 | #! Test frequencies by finite differences of energies for planar C4NH4 TS
memory 250 mb
molecule c4nh4 {
-1 1
C 0.0000000000 0.0000000000 1.1128564449
N 0.0000000000 0.0000000000 2.2897620702
C 0.0000000000 0.0000000000 -0.2320936320
C -0.7635228659 0.0000000000 -1.4661752047
C 0.7635228659 0.0000000000 -1.4661752047
H -1.2637478640 -0.8928403697 -1.8467135486
H -1.2637478640 0.8928403697 -1.8467135486
H 1.2637478640 0.8928403697 -1.8467135486
H 1.2637478640 -0.8928403697 -1.8467135486
units angstrom
}
set globals {
basis sto-3g
}
set findif {
points 5
}
frequencies("scf")
# These are the PSI3 analytic frequencies to which we should compare
# 3619.515
# 3608.199
# 3502.704
# 3493.725
# 2502.451
# 1901.396
# 1868.029
# 1781.077
# 1398.293
# 1383.437
# 1359.955
# 1296.636
# 1232.336
# 1187.559
# 1117.802
# 1026.537
# 784.763
# 704.376
# 564.095
# 246.363
# 205.806i
|