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ORCA: z-matrix generates placeholder atoms #218

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Merged
berquist merged 1 commit into from
Jun 6, 2025
Merged

ORCA: z-matrix generates placeholder atoms #218

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25 changes: 25 additions & 0 deletions ORCA/ORCA5.0/1038.in
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Original file line number Diff line number Diff line change
@@ -0,0 +1,25 @@
! hf sto-3g sp noautostart

%coords
ctyp internal
charge 0
mult 1
pardef
royl=1.4;
row=2.501;
roh=0.968;
aoh=126.6;
oylMDA=0.
end
coords
C 0 0 0 0.000000 0.0000000 0.00000000
DA 1 0 0 1.000000 0.0000000 0.00000000
DA 1 2 0 1.000000 90.0000000 0.00000000
DA 1 2 3 1.000000 90.0000000 270.00000000
O 1 2 4 {royl} {OylMDA} 0.00000000
O 1 2 4 {royl} {180.-OylMDA} 0.00000000
O 1 2 4 {row} 90.00000000 0.00000000
H 7 1 2 {roh} {aoh} 0.00000000
H 7 1 2 {roh} {aoh} 180.00000000
end
end
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