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Is it possible to reduce the size of intermediate files an ADC(2) ?
- jmato
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1 year 1 month ago #1400
by jmato
Is it possible to reduce the size of intermediate files an ADC(2) ? was created 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
Alternatively, is it possible to specify a different directory where these files are stored (instead of the working directory)?
Thanks
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- mesterdavid
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1 year 1 month ago #1401
by mesterdavid
Replied by mesterdavid on topic Is it possible to reduce the size of intermediate files an ADC(2) ?
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
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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