Is it possible to reduce the size of intermediate files an ADC(2) ?

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6 months 4 weeks ago #1400 by jmato
The integral storage files for ADC(2) are taking too much space. Is there any direct algorithm that can reduce the size of these intermediate files?

Alternatively, is it possible to specify a different directory where these files are stored (instead of the working directory)?

Thanks

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6 months 4 weeks ago #1401 by mesterdavid
Hi,

Please use the cialg=direct keyword. In this case, a semi-integral direct algorithm is used, and only the IJ- and IA-type three-center integrals are stored.

Best wishes,
Dávid

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