[ADF列表] "BAD ETA INTEGRALS" 在单点计算中

Alexei Yakovlev. yakovlev在scm.com
2017年9月27日星期三18:28:53

Dear Walter,

Please see 
//www.tofoba.com/faq/adf-faq/#what-does-the-error-message-bad-eta-integrals-mean 
for information about this error.

Kind regards,

Alexei



On 27/09/2017 17:10, Walter Alfonso Rabanal León wrote:
> 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 Sciences
>
>
>             Universidad Andrés Bello
>
>
>             Santiago, Chile
>
>
>             Tiznado's Group:http://tiznadolab.cl/index.php/team/
>
>
>             Millenium Nucleus:http://www.nucleusmecb.cl/staff.php
>
>
>             Google Scholar
>             Profile:_//scholar.google.com/citations?user=fY6J1xMAAAAJ&hl=es_
>
>
>             ResearchGate
>             Profile://www.researchgate.net/profile/Walter_Rabanal/
>
>
>             ------------------------------------------------------------------------------------------------------------------------------------
>
>
>
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