Re: THRESHOLD in SEWARD

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:
: 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