Re: THRESHOLD in SEWARD


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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




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