/usr/share/psi/samples/ocepa2/input.dat is in psi4-data 1:0.3-5.
This file is owned by root:root, with mode 0o644.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 | #! OCEPA cc-pVDZ energy with B3LYP initial guess for the NO radical
memory 250 mb
molecule no {
0 2
n
o 1 1.158
}
set global {
basis cc-pcvdz
reference uks
dft_functional b3lyp
e_convergence 8
}
energy('ocepa')
|