/usr/share/psi/samples/adc1/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 19 | #! ADC/6-31G** on H2O
memory 250 mb
molecule h2o {
O
H 1 0.9584
H 1 0.9584 2 104.45
symmetry c1
}
set {
reference rhf
basis 6-31G**
guess core
roots_per_irrep [20]
}
energy('adc')
|