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#12023-03-01 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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#22023-03-01 07:24:47

sobereva: Tian Lu (Multiwfn developer); From: Beijing; Registered: 2017-09-11; Posts: 1,777; Website

Re: complete basis set calculations

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

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#32023-03-01 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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#42023-03-01 10:37:38

sobereva: Tian Lu (Multiwfn developer); From: Beijing; Registered: 2017-09-11; Posts: 1,777; 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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