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nwchemgit / nwchem

NWChem: Open Source High-Performance Computational Chemistry
http://nwchemgit.github.io
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x2c incompatible with cd fitting #931

Closed edoapra closed 1 month ago

edoapra commented 9 months ago

Describe the bug When using x2c and a cd fitting basis set, the code stops with the error "int_init: x2c could not find ao basis 0

See https://groups.google.com/g/nwchem-forum/c/H8KzleUD_mQ

Expected behavior The code should stop with a more useful error message.
Worst case scenario: the x2c documentation should be updated.

edoapra commented 1 month ago

Fixed in master and hotfix/release-7-2-0