Custom RI bases in MOLCAS, take 2

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Posted by Leon Freitag on March 05, 2014 at 11:41:25:

Dear all,

I'm trying to run a "conventional" RI calculation in Molcas with a custom RI-JK auxiliary basis set. Is there any way to load this basis set from an external file without copying it to $MOLCAS/basis_library/jk_Basis?

Another question, if the above is not possible, and if I were to use, say, ANO-RCC basis set with a def2-QZVP RI-JK auxiliary basis set, the path to the JK basis set file should still be $MOLCAS/basis_library/jk_Basis/ANO-RCC, right?

Thanks in advance!

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if B is 1s22s22p1, what is Li?



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