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Different results from MP2 calculations on same geometry in ORCA

Using ORCA 5.0.4, I ran calculations based on the input file provided. As is, the orca.relaxscanact.dat list: ...
TAR86's user avatar
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4 votes

Different results from MP2 calculations on same geometry in ORCA

Have you confirmed that the geometries for each are exactly the same? If the second calculation took a single step, its possible it moved the geometry very slightly. ORCA's default convergence ...
Tyberius's user avatar
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1 vote

Different results from MP2 calculations on same geometry in ORCA

You have a difference of 0.22 micro-hartrees between your two runs of the calculation: ...
Nike Dattani - No Free Time's user avatar

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