All Questions
Tagged with orca ab-initio-calculations
4 questions
8
votes
3
answers
410
views
Different results from MP2 calculations on same geometry in ORCA
I am trying to do a segmented potential energy scan around a dihedral for a molecule. I have optimized the geometry to a minima, and the scan runs from [-180, 180] in steps of two points at a time.
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- 4,066
5
votes
3
answers
753
views
Energy of each fragment in ORCA?
After the definition of the fragments in the geometry section of the calculation, is there a method to call, or a keyword to turn on, in order to obtain the energy of the fragments themselves?
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- 1,009
5
votes
0
answers
148
views
How to scan Improper Dihedral in Orca? [closed]
I am using Orca 4.2.1 for the ab initio calculation. Scanning the redundant coordinates I am trying to scan potential surface for different type of bonds, angles and dihedrals. How can I do so for ...
5
votes
2
answers
812
views
