[ADF-LIST] "BAD ETA INTEGRALS" in single point calculation

Walter Alfonso Rabanal León wrabanalleon at gmail.com
Wed Sep 27 17:10:18 CEST 2017

Dear ADF users,
I have a problem with a single point calculation for a lead cluster. When I
ran the calculation it gave me this error: "ERROR DETECTED: BAD ETA
INTEGRALS". I used the same input for other isomers of the same cluster and
this error did not occur.
What could be happening in this case? any idea?

Here is the input file,

"$ADFBIN/adf" <<eor> Pb9-10.out

ATOMS
Pb       0.820100000     -2.122100000     -2.659800000
Pb       1.193200000      3.198900000      0.000000000
Pb       0.820100000     -2.122100000      2.659800000
Pb      -1.468800000      1.553100000      0.000000000
Pb      -1.667500000     -0.103400000      2.671300000
Pb      -1.667500000     -0.103400000     -2.671300000
Pb       1.361900000      0.724800000      1.792200000
Pb       1.361900000      0.724800000     -1.792200000
Pb      -0.753400000     -1.750600000      0.000000000
END

CHARGE 0.0
SYMMETRY NOSYM

BASIS
Type TZ2P
Core None
Createoutput None
END

XC
Hybrid PBE0
END

RELATIVISTIC Spin-Orbit ZORA

SCF
    Iterations 300
    Converge 1.0e-6 1.0e-4
END
Occupations KeepOrbitals=300

ALLOW BADSCF
INTEGRATION 4.0 4.0 4.0
EXACTDENSITY
NOPRINT LOGFILE
SAVE TAPE21 TAPE13

eor
mv TAPE21 Pb9-10.t21
mv logfile Pb9-10.logfile

-- 
------------------------------------------------------------------------------------------------------------------------------------Walter
A. Rabanal León, Ph.D. Department of Chemistry
Faculty of Exact SciencesUniversidad Andrés BelloSantiago, ChileTiznado's
Group: http://tiznadolab.cl/index.php/team/Millenium Nucleus:
http://www.nucleusmecb.cl/staff.phpGoogle Scholar Profile:
*https://scholar.google.com/citations?user=fY6J1xMAAAAJ&hl=es
<https://scholar.google.com/citations?user=fY6J1xMAAAAJ&hl=es>*ResearchGate
Profile: https://www.researchgate.net/profile/Walter_Rabanal/
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