libraries/lanl2dzdp ecp change between 5.1.1 and 6.0

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Hi!

We have a user that was using
ecp
Pb library "LANL2DZdp ECP"
end

when running with nwchem 5.1.1.

That file has changed between 5.1.1. and 6.0 and now no longer contains ecp data.

Is this an oversight or intentional and if so what should i recommend him to do?

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Yes, this was intentional but poorly documented from our side. All LANL basis sets (LANL08, LANL08+, LANL08D, LANL08F, LANL2DZDP, LANL2DZ, LANL2TZ, LANL2TZ+, LANL2TZf have the same ECP (call LANL2DZ_ECP) we have included the ECP itself only once to reduce space (before we included the ECP in each file). Hence, for the ECP the user should specify "Pb library LANL2DZ_ECP".

Bert

Quote: Feb 21st 3:57 pm
Hi!

We have a user that was using
ecp
Pb library "LANL2DZdp ECP"
end

when running with nwchem 5.1.1.

That file has changed between 5.1.1. and 6.0 and now no longer contains ecp data.

Is this an oversight or intentional and if so what should i recommend him to do?


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