[molpro-user] Meaning of "uncompress" option

Alexander Mitrushchenkov Alexander.Mitrushchenkov at u-pem.fr
Wed May 31 11:45:25 CEST 2017


Uncompress option affects how the AO two-electron integrals are stored 
on the disk. By default, less bits are used for very small integrals 
thus saving disk space. If uncompress is used, the integrals are always 
stored as real*8 values. Clearly, this option has no effect when 
integrals are not stored, i.e. for integral-direct calculations.


Le 29/05/2017 à 11:26, Evgeniy Gromov a écrit :
> Hello,
> I wonder what option "nocompress" in the molpro input means?
> It seems to be not documented in the manual.
> Thanks!
> Best regards,
> Evgeniy

Dr. Alexander Mitrushchenkov, IGR
Laboratoire de Modélisation et Simulation Multi Echelle
Université Paris-Est Marne-la-Vallée
5 Bd Descartes
77454 Marne la Vallée, Cedex 2, France

Phone:    +33(0)160957316
Fax:      +33(0)160957320
e-mail:   Alexander.Mitrushchenkov at u-pem.fr

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