Posted by Jesus Gonzalez Vazquez on September 04, 2014 at 11:32:43:

In Reply to: Re: THRESHOLD in SEWARD posted by Victor on September 04, 2014 at 10:35:01:

Thank you

: Dear Jesus,

: thank you for reporting your problem. This problem is known, but we were thinking that it was fixed. I will reopen it as a bug. We will keep you informed on the progress in this matter.

: Best,

: Victor.

: : How does the THRESHOLD keyword in SEWARD work?

: : I try with H-atom:

: : My input:

: : &GATEWAY

: : coord

: : 1

: : H 0. 0. 0.

: : basis=aug-cc-pVTZ

: : group

: : x y z

: : &SEWARD

: : THRESHOLD= ...

: : With the default threshold the two electron integrals is:

: : Integrals are written in MOLCAS2 format

: : Number of integrals written on Disk = 7623

: : Number of nonzero integrals = 10211

: : Packing accuracy = 0.1000E-13

: : Highest disk address written 35908

: : Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk

: : The size of the OrdInt: 17956 KB

: : Now if a choose 100 in the threshold (so that no integrals should be written):

: : Integrals are written in MOLCAS2 format

: : Number of integrals written on Disk = 7623

: : Number of nonzero integrals = 0

: : Packing accuracy = 0.1000E-13

: : Highest disk address written 35908

: : Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk

: : The size of OrdInt: 17956 KB

: : So even when all the integrals are zero, the space on the disk is the same...

: : Thank you very much,

: : Jesus