External basis file / local basis library?

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Lukáš Félix Pašteka

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Feb 18, 2025, 11:25:11 AM2/18/25
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Dear Molpro community,

Is there a way to add user defined basis sets as external (libmol) files so that one can use such basis sets simply with the basis=name syntax in the input?

While the explicit basis set definition is very useful for simple calculations, to take the full advantage of Molpro scripting (loops, CBS extrapolation, etc.) with user-defined sets, it would be beneficial to be able to create ones own local basis library.

I suspect, the answer is no, but I hought it doesn't hurt to ask :)

Best
Lukas

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