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evaleev / libint

Libint: high-performance library for computing Gaussian integrals in quantum mechanics
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Basis set format is not Gaussian'94 #206

Closed susilehtola closed 2 years ago

susilehtola commented 3 years ago

It appears the basis set format expected by libint2 is not Gaussian'94: libint should not expect the basis set to start with ****. As a result, libint2 ignores the first element in basis sets given in Gaussian'94 format.

See also https://gitlab.com/eT-program/eT/-/issues/527

evaleev commented 3 years ago

@susilehtola new basis set exchange must have changed this ... I took most files from the old exchange at EMSL.

OK, thanks, will fix.