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Date: Mon, 19 Jul 2004 07:47:10 -0700 (PDT)
From: brown@uci.edu
Subject: Re: QMD -- quantum mechanical dynamics problem/bug
In-reply-to: <40FB95E0.6090700@pnl.gov>
To: Edoardo Apra` <edoardo.apra@pnl.gov>
Cc: nwchem-users@emsl.pnl.gov
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Dear Edoardo,

	These are the examples that come with NWChem 4.6.

Eric

P.S. I have also modified it, before I run, to use no symmetry.



~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
bash-2.05a$ cat h2o_scf.nw

start h2o_scf

geometry units au
  O 0.00000000 0.00000000 0.24029800
  H 0.00000000 1.43256600 -0.96119100
  H 0.00000000 -1.43256600 -0.96119100
end

basis noprint
 H library sto-3g
 O library sto-3g
end

scf
  thresh 1.e-10
  print none
end

gradients
  print none
end

md
 system h2o_scf
 equil 0 data 10 step 0.0005
 print step 1 stat 10
 record scoor 1 prop 1
 test 10
end

task scf dynamics

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~



> Eric
> could you please post your input file, too?
> Thanks, Edo
>
> Eric Brown wrote:
>
>> Dear NWChem Users,
>>
>>         This is probably a bug report, but I post it to the list.  I
>> am trying
>> to run the QMD examples in the NWChem 4.6 distribution.  I keep getting
>> errors like:
>>
>>   Sum of atomic energies:         -74.71095592
>>
>>   ERROR: geometry tag He (Helium) is an atom but has no functions in
>> basis "ao basis"
>>   ERROR: only bq* centers can have no functions
>>
>> ------------------------------------------------------------------------
>>   bas_geobas_build: basis/geometry mismatch        0
>>
>> ------------------------------------------------------------------------
>>
>> ------------------------------------------------------------------------
>>    current input line :
>>      31: task scf dynamics
>>
>> ------------------------------------------------------------------------
>>
>> ------------------------------------------------------------------------
>>   There is an error in the specified basis set
>>
>> ------------------------------------------------------------------------
>>
>> after the first SCF cycle.  This happens for all of the examples, and
>> files that I have constructed myself, and for which an actual SCF
>> calculation works.
>>
>> Any and all workarounds would be appreciated!
>>
>> Best regards,
>>
>> Eric
>>
>> P. S. I have tried on Red Hat Linux 7.3 gcc 2.95 / g77, icc/ifc, gcc
>> 3.4.1 / g77, and Mac OS X gcc/g77 from fink , gcc/xlf.
>>
>>
>>
>>
>
> --
> Edoardo Apr - PNNL - Battelle Blvd - Richland, WA 99352, MS K8-91
> Tel +1-509-376-1280 Fax +1-509-376-0420
>
>
>
>