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leelasd/orca.inp

Last active March 27, 2018 19:29
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Example ORCA Calculation for Hirshfeld charges
Raw
orca.inp
! HF SVP OPT
! CPCM(Water)
%output
Print[ P_Hirshfeld] 1
end
* xyzfile 0 1 mobley_1323538.xyz
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leelasd commented Mar 27, 2018

def2-TZVPP for special molecules

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