1
$\begingroup$

Installing the basic version of PSI4 on my personal LG Gram 360 (with a Windows OS), used as a my-own WebMO Basic server, was done according to the WebMO tutorial. I then tried to compute the energy of hexaiodostannate(IV) at the wB97X-2(TQZ)/def2-TZVPPD level of theory, a level that is outside of the 45sec CPU time limit of the WebMO demo server- turned out that I needed the beta5 (or at least beta3) version of the package to use said functional.

A quick Google search lead to a precompiled zip file that is supoosed to be "directly usable w.r.t. WebMO"; I don't know what exactly I should do with that file, so I need help.

Improve this question
$\endgroup$
10
  • $\begingroup$ +1 but when asking how to install something, it would be helpful to tell us your operating system. For example, if your OS is Fedora, then Psi4 was conveniently packaged by Susi Lehtola, whereas if your OS is Windows, the steps might be slightly different. I'm also having trouble understanding the last sentence: you found something that is "directly" usable, and yet that's where you're stuck? I think elaboration about this is necessary. $\endgroup$
    – Nike Dattani
    Dec 9, 2022 at 14:17
  • $\begingroup$ Thanks for now letting us know the operating system, but what exactly do you mean by "I'm stuck at this step"? You have a pre-compiled zip file, and you're stuck at unzipping it? $\endgroup$
    – Nike Dattani
    Dec 9, 2022 at 22:42
  • $\begingroup$ What to do with that file $\endgroup$
    – Kanghun Kim
    Dec 10, 2022 at 10:26
  • $\begingroup$ Have you unzipped the file? $\endgroup$
    – Nike Dattani
    Dec 10, 2022 at 12:44
  • 2
    $\begingroup$ From the WebMO support page, you can get how to install and run Psi4 with WebMO. $\endgroup$
    – Camps ♦
    Dec 12, 2022 at 12:02

1 Answer 1

Reset to default
2
$\begingroup$

I then tried to compute the energy of hexaiodostannate(IV) at the wB97X-2(TQZ)/def2-TZVPPD level of theory

wB97X-2(TQZ), published by Chai and Head-Gordon in doi:10.1063/1.3244209 is a double hybrid functional. The list of double hybrids available in Psi4 is given at

https://psicode.org/psi4manual/master/dft_byfunctional.html#double-hybrid

and wB97X-2(TQZ) is not on the list. A quick google search suggests that only Q-Chem (who Chai and Head-Gordon are coauthors of) implements this functional, see

https://manual.q-chem.com/latest/sect_DFTexchangecorrelation.html

Q-Chem can be used with WebMO (see installation instructions here] but it is commercial software and you need to pay $$$ for a license.

turned out that I needed the beta5 (or at least beta3) version of the package to use said functional

That is not a version. Which version do you think you need? Where is it said that Psi4 has that functional?

A quick Google search lead to a precompiled zip file that is supoosed to be "directly usable w.r.t. WebMO"; I don't know what exactly I should do with that file, so I need help.

As instructed by Campos in the comments above, you need to look at the WebMO installation instructions at https://www.webmo.net/support/binaries_linux.html#psi4

Improve this answer
$\endgroup$

You must log in to answer this question.

Not the answer you're looking for? Browse other questions tagged .