Posted by Jesus Gonzalez Vazquez on September 04, 2014 at 16:53:38:

In Reply to: Re: THRESHOLD in SEWARD posted by Roland Lindh on September 04, 2014 at 16:13:10:

Hi,

Thank you very much for your answer, I checked it with a diatomic molecule (but a big basis set). The input:

&SEWARD

Basis set

H.aug-cc-pV5Z...

H -1. 0. 0.

End of Basis

Basis set

Cl.aug-cc-pV5Z...

Cl +1. 0. 0.

End of Basis

THRESHOLD=...

End of Input

In case of 1e-14 (default), the output is saving:

Integrals are written in MOLCAS2 format

Number of integrals written on Disk = 500237956

Number of nonzero integrals = 134879021

Packing accuracy = 0.1000E-13

Highest disk address written 2230852

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

The size of the OrdInt: 1115432KB

If one uses 100:

Integrals are written in MOLCAS2 format

Number of integrals written on Disk = 500237956

Number of nonzero integrals = 0

Packing accuracy = 0.1000E-13

Highest disk address written 1955396

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

The size of OrdInt: 977704KB

There is a very tiny reduction of the file... so I cannot understand how it works, how big are the blocks?

Thank you again,

Jesus

: Hi,

: this is a poor example since it is atomic. The integrals are written to the disk in blocks. In this atomic case the number of integrals does not exceed a singel block and reducing the number of nonzero integrals will not reduce the number of blocks in the disk. Try a larger molecular system to see the effect.

- Re: THRESHOLD in SEWARD
**Victor***13:04:15 9/08/14*(0)