[CP2K-user] [CP2K:18262] Selection of exchange related functional

[廉永健]

Dear all,
 Recently, when I studied CP2K to do some research, I found that BLYP 
functional and B3LYP functional have different results.
 To be exact, I did a gas phase decomposition process of organic  peroxy 
 radicals (HOOCH2SC •=O). See the attachment for the specific molecular 
structure. It has two decomposition paths CO and OCS. The reaction energy 
barrier of CO path is only 2.9 kcal/mol, while that of OCS path is 10.97 
kcal/mol. BLYP functional can only get OCS path result after more than ten 
attempts, and B3LYP functional can only get free radical non decomposition 
result after several 50ps attempts. More interestingly, I used ORCA to do 
the same process. I also chose BLYP functional and B3LYP functional, and 
the results were consistent with those of CP2K. Which functional should I 
trust?What am I doing wrong and how to improve ? Thanks in advance.[image: 
ÆÁÄ»½Øͼ 2022-11-02 092907.png]

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