THRESHOLD in SEWARD

Posted by Jesus Gonzalez Vazquez on September 03, 2014 at 12:27:54:

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

Follow Ups:

• Re: THRESHOLD in SEWARD Roland Lindh 16:13:10 9/04/14 (2)
  • Re: THRESHOLD in SEWARD Jesus Gonzalez Vazquez 16:53:38 9/04/14 (1)
    • Re: THRESHOLD in SEWARD Victor 13:04:15 9/08/14 (0)
• Re: THRESHOLD in SEWARD Victor 10:35:01 9/04/14 (2)
  • Re: THRESHOLD in SEWARD Jesus Gonzalez Vazquez 11:32:43 9/04/14 (0)
  • Re: THRESHOLD in SEWARD Jesus Gonzalez Vazquez 11:32:34 9/04/14 (0)

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