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10:04 AM
posted on June 21, 2021 by yuiki

Dear all, I am now working on geometry optimization of CaOCH3 with aug-cc-pwCVTZ-PP basis set and it is taking forever. When I checked the output file, it is always in the middle of the integral transformation. The output is always like this Adding separable TPDM in double precision Transferring MO TPDM to AO TPDM Transferring g2_o1o1o1o1 Transferring g2_o1o1o1v1 Transferring g2_

 

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