Comments (3)
RagnarB83
commented on September 27, 2024
Yes, would be good to have
from ash.
RagnarB83
commented on September 27, 2024
Added ECP option as ecp keyword.
Both basis and ecp keywords take either a string (valid basis-set or ecp-name) or a dict.
The dict then uses element symbols as keys and should point to basis-set names or ECP-names (strings).
from ash.
mkrompiec
commented on September 27, 2024
perfect!
from ash.
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from ash.