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How to do DFT calculations for HOMO-LUMO using Orca?
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Posted by
Mark Ornoff
How to do DFT calculations for HOMO-LUMO using Orca?
Dear Gokul, I think you did everything right, but you must take into account the possibility of the formation of an intramolecular H-bond between C = O and H-O. And find a mostly used basis set for your compounds or you can test some basis sets. Good luck.
Dear Gokul, I think you did everything right, but you must take into account the possibility of the formation of an intramolecular H-bond between C = O and H-O. And find a mostly used basis set for your compounds or you can test some basis sets. Good luck.
Dear Gokul,
I think you did everything right, but you must take into account the possibility of the formation of an intramolecular H-bond between C = O and H-O.
And find a mostly used basis set for your compounds or you can test some basis sets. Good luck.
Dear Gokul,
I think you did everything right, but you must take into account the possibility of the formation of an intramolecular H-bond between C = O and H-O.
And find a mostly used basis set for your compounds or you can test some basis sets. Good luck.
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