[molpro-user] integral thresholds
Ben Mintz
bjm0037 at unt.edu
Sat Apr 1 17:51:11 BST 2006
I am trying to change the threshold for the neglect of two-electron
integrals. The manual says that this can be done with the following
"gthresh,twoint=1.d-n". When I do this I get the following in my
output. It says that the two-electron integral threshold is changed to
1.d-6, but when the integrals are computed the output says, "Contracted
2-electron integrals neglected if value below 1.0D-11". Is gthresh
the correct way to change the threshold for the two-electron integrals,
or is there another way? If I am doing this correctly, why does the
calculation say that the threshold is changed in one part of the output
but using a different threshold in another part?
THRESHOLDS:
ZERO = 1.00D-12 ONEINT = 1.00D-12 TWOINT = 1.00D-06 PREFAC
= 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04
ENERGY = 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03 ORBITAL
= 1.00D-05 CIVEC = 1.00D-05 COEFF = 1.00D-04
PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 3.00D-04
OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-09
COMPRESS= 1.00D-11 VARMIN = 1.00D-07
Variable memory set to 30000000 words, buffer space 230000 words
**********************************************************************************************************************************
**********************************************************************************************************************************
Contracted 2-electron integrals neglected if value below 1.0D-11
AO integral compression algorithm 1 Integral accuracy 1.0D-11
14.156 MB (compressed) written to integral file ( 44.5%)
Node minimum: 14.156 MB, node maximum: 14.156 MB
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 3751849. BUFFER
LENGTH: 32768
NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 3751849 RECORD LENGTH:
524288
More information about the Molpro-user
mailing list