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qsimulate-open / bagel

Brilliantly Advanced General Electronic-structure Library
GNU General Public License v3.0
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Ecp basis set #274

Closed darkcoordinate closed 4 months ago

darkcoordinate commented 8 months ago

calculation with custom basis set with ecp parameters is not working.

PyProgMo commented 8 months ago

I had an issue with a basis set from basis set exchange which I converted into the bagel format. Stating the error: ERROR ON MPI PROCESS 1: EXCEPTION RAISED: A required keyword is missing from the input: angular It did not work, until I added "ecp" to the name (def2-tzvp.json => def2-tzvp-ecp.json). Then it worked properly.

this might be caused by adding the "valence" and "core" to the basis set when an ECP is used. Without ECP, "valence" is not required. check out the format of existing basis sets, provided by bagel.