<div dir="ltr"><br><div class="gmail_quote"><div dir="ltr"><div>Dear Sir,<br></div>My output is here....<br>------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------<br>Primary working directories    : /data2/satyam<br> Secondary working directories  : /data2/satyam<br> Wavefunction directory         : /home/satyam/wfu/<br> Main file repository           : /data2/satyam/<br><br> SHA1      : c51528690e241e4bfddaa1efad45229768b24895<br> NAME      : 2012.1.15<br> ARCHNAME  : Linux/x86_64<br> FC        : /usr/bin/gfortran<br> FCVERSION : 4.4.5<br> BLASLIB   : -L/home/sham/acml4.4.0/gfortran64_int64/lib -lacml -lacml_mv<br> id        : iisermohali<br><br> Nodes     nprocs<br> clus23       1<br><br> Using customized tuning parameters: mindgm=12; mindgv=16; mindgc=1; mindgr=1; noblas=0; minvec=7<br> default implementation of scratch files=df<span class=""><br><br> ***,h2o.inp<br> basis=6-31g*<br> symmetry,nosym<br> angstrom<br> geometry={o;h,1,r;h,1,r,2,theta}<br> r=0.92<br> theta=179.999999<br> hf<br> {optg;LINESEARCH}<br><br></span> Variables initialized (781), CPU time= 0.01 sec<br> Commands  initialized (547), CPU time= 0.03 sec, 516 directives.<br> Default parameters read. Elapsed time= 0.14 sec<br><br> Checking input...<span class=""><br><br> Unknown directive LINESEARCH for command OPTG<br><br>    1 input errors found<br><br> ? Error<br> ? Input errors!<br> ? The problem occurs in check_input<br></span>~                                                                       <br>-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------<br><br><br><br><br></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Oct 28, 2014 at 9:57 PM, Andy May <span dir="ltr"><<a href="mailto:MayAJ1@cardiff.ac.uk" target="_blank">MayAJ1@cardiff.ac.uk</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Satyam,<br>
<br>
I don't see this error when I try, which version of Molpro are you using? Can you attach the complete output file?<br>
<br>
Best wishes,<br>
<br>
Andy<div><div><br>
<br>
On 28/10/14 09:58, Satyam Srivastava wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div>
<br>
<br>
<br>
Hi molpro users,<br>
I am trying linesearch in order to interpolate geometry ........I am<br>
getting following error.<br>
<br>
<br>
<br>
Here is my input.....<br>
  ***,h2o.inp<br>
  basis=6-31g*<br>
  symmetry,nosym<br>
  angstrom<br>
  geometry={o;h,1,r;h,1,r,2,<u></u>theta}<br>
  r=0.92<br>
  theta=179.999999<br>
  hf<br>
  {optg;LINESEARCH}<br>
<br>
--------------------<br>
outout<br>
  A part of my output<br>
  Unknown directive LINESEARCH for command OPTG<br>
<br>
     1 input errors found<br>
<br>
  ? Error<br>
  ? Input errors!<br>
  ? The problem occurs in check_input<br>
<br>
<br>
Your's<br>
Satyam Ravi<br>
<br>
<br>
<br></div></div>
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</blockquote>
</blockquote></div><br></div>
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