<p>
hi,</p>
<p>
<span class="short_text" id="result_box" lang="en"><span
class="hps">hi</span><span>,</span> <span class="hps">I spoke with
</span></span>software administrator, i<span id="result_box"
lang="en"><span class="hps">t</span> <span class="hps">to compile
with</span> <span class="hps">gfortran</span><span>, and now</span> <span
class="hps">it works well</span><span>, for</span> <span
class="hps">what</span> <span class="hps">it was</span> <span
class="hps">before</span> <span class="hps">with</span> <span
class="hps">ifort</span></span></p>
<p>
<br />
<span lang="en"><span class="hps">thank you</span> <span class="hps">very
much for the</span> <span class="hps">advice</span></span></p>
<p>
<br />
Le Lun 16 décembre 2013 18:48, Andy May a écrit :<br />
><br />
<br />
> I'm afraid it's almost impossible to help unless you provide
more to<br />
> work with. Did you use the same compilers, blas/lapack libraries to
build<br />
> both versions of Molpro? Can you send the output files from both
the<br />
> working version and failing version, along with their corresponding
CONFIG<br />
> files?<br />
><br />
> Best wishes,<br />
><br />
><br />
> Andy<br />
><br />
><br />
> On 16/12/13 13:33, Merabti karim wrote:<br />
><br />
>> Dear molrpo users..<br />
>><br />
>><br />
>> i want to calculate energywith HF at Molpro.2010, but i
can't the same<br />
>> error:<br />
>><br />
>><br />
>> Eigenvalues of metric<br />
>><br />
>><br />
>> 1-0.305E+02 0.373E-06<br />
>> 0.561E-06 0.604E-06 0.210E-05 0.526E-05 0.666E-05 0.677E-05<br />
>><br />
>><br />
>> ERROR: BASIS LINEARLY DEPENDENT OR WRONG S<br />
>><br />
>><br />
>> The current threshold for the smallest tolerated eigenvalue of
S<br />
>> is 1.0D-08<br />
>><br />
>> This threshold can be changed with GTHRESH,THROVL=value, but<br />
>> values smaller than 1.d-8 are normally not recommended and can
cause<br />
>> numerical problems.<br />
>><br />
>> ERROR EXIT<br />
>> CURRENT STACK: MAIN<br />
>><br />
>><br />
>><br />
>> I can<br />
>> do it with an older version of molpro,but I want to use 2010
with<br />
>> what I worked the update of 'molpro.2010.nightly'<br />
>><br />
>> thank you<br />
>><br />
>><br />
>><br />
>> _______________________________________________<br />
>> Molpro-user mailing list<br />
>> Molpro-user@molpro.net<br />
>> http://www.molpro.net/mailman/listinfo/molpro-user<br />
>><br />
>><br />
><br />
<br />
<br />
--</p>
<p>
</p>
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</span></pre>
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