double hybrid functional

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Bo Long

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Jun 18, 2026, 12:47:31 AM (3 days ago) Jun 18
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Dear Sir/Madam, 
   I would like to know whether it is possible in Molpro to obtain separately the values of Hartree–Fock exchange energy, DFT exchange energy, DFT correlation energy, and second-order perturbative correlation energy in double hybrid functional calculations. Thanks. 

Best, 

Bo 

---------------------------------
Bo Long

http://www.bolonglab.com/

Professor

School of Materials Science and Engineering

Guizhou Minzu university, Guiyang, China, 550025

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