BigDFT

Psppar for B3LYP

Asked by Shih-Kai Chou

Dear all:

I would like to ask about if using B3LYP what psppar should I use.

From the previous question, https://answers.launchpad.net/bigdft/+question/257972, which suggested to use “BLYP psppar” for B3LYP. By default, there are LDA psppar and PBE psppar. But I am so confused that how I could obtain “BLYP psppar” in BigDFT.

Many thanks in advance.

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William Dawson (william-dawson-g) said : 		#1

I recommend you cross-post this question as an issue on the gitlab where development is on going: https://gitlab.com/l_sim/bigdft-suite

There has been some recent work to make pseudopotential importing easier, so maybe someone will be able to help out.

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