/usr/share/psi/samples/scf-bz2/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 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 | #! Benzene Dimer Out-of-Core HF/cc-pVDZ
molecule bz2 {
X
X 1 RXX
X 2 RXX 1 90.0
C 3 RCC 2 90.0 1 0.0
C 3 RCC 2 90.0 1 60.0
C 3 RCC 2 90.0 1 120.0
C 3 RCC 2 90.0 1 180.0
C 3 RCC 2 90.0 1 240.0
C 3 RCC 2 90.0 1 300.0
H 3 RCH 2 90.0 1 0.0
H 3 RCH 2 90.0 1 60.0
H 3 RCH 2 90.0 1 120.0
H 3 RCH 2 90.0 1 180.0
H 3 RCH 2 90.0 1 240.0
H 3 RCH 2 90.0 1 300.0
X 3 RXX 2 90.0 1 0.0
X 3 D 16 90.0 2 180.0
X 3 DRXX 16 90.0 2 180.0
X 18 RXX 17 90.0 16 0.0
C 17 RCC 18 90.0 19 0.0
C 17 RCC 18 90.0 19 60.0
C 17 RCC 18 90.0 19 120.0
C 17 RCC 18 90.0 19 180.0
C 17 RCC 18 90.0 19 240.0
C 17 RCC 18 90.0 19 300.0
H 17 RCH 18 90.0 19 0.0
H 17 RCH 18 90.0 19 60.0
H 17 RCH 18 90.0 19 120.0
H 17 RCH 18 90.0 19 180.0
H 17 RCH 18 90.0 19 240.0
H 17 RCH 18 90.0 19 300.0
RCC = 1.3915
RCH = 2.4715
RXX = 1.00
D = 3.9
DRXX = 4.90
}
memory 500 mb
set globals {
basis cc-pVDZ
guess sad
scf_type out_of_core
print 2
}
thisenergy = energy('scf')
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