Posted by Victor on September 04, 2014 at 10:35:01:
In Reply to: THRESHOLD in SEWARD posted by Jesus Gonzalez Vazquez on September 03, 2014 at 12:27:54:
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