[Wien] A basic question about full hybrid functional calculation

[Hu, Wenhao]

Hi, All:


According to the link:


http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg13559.html



It seems that it's impossible to realize atomic position relaxation with full relaxation functional. Then, does it mean that the forces obtained with MSR1a are all wrong? I'm also wondering whether the calculation without atomic relaxation is accurate enough to describe the system.


Best,

Wenhao

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Re: [Wien] relaxation of atomic positions with the full ...<http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg13559.html>
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Re: [Wien] relaxation of atomic positions with the full hybrid functionals. tran Fri, 25 Dec 2015 11:11:41 -0800

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