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#1 2023-03-01 07:12:32

venkat7519
Member
Registered: 2023-02-04
Posts: 3

complete basis set calculations

Is there any program to compute the complete basis set (CBS) energy ?

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#2 2023-03-01 07:24:47

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 1,830
Website

Re: complete basis set calculations

If you are a Gaussian user, you can use my code quickCBS (http://sobereva.com/soft/quickCBS/) to facilitate performing CBS extrapolation.

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#3 2023-03-01 07:45:54

venkat7519
Member
Registered: 2023-02-04
Posts: 3

Re: complete basis set calculations

Thank you for the quick reply. But the code is not working for G16. Is there any way to change the alpha and beta parameters?

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#4 2023-03-01 10:37:38

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 1,830
Website

Re: complete basis set calculations

quickCBS just yields Gaussian input files, rather than directly invoking Gaussian, therefore there is no incompatibility problem.

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