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I'm not sure if this is it or not, but the file directive should always appear after (!) the memory directive. Is the same version of molpro being used in both cases? At what point is the 2nd job hung? Did it restart file 2? Some more details are needed.
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<div>regards,</div>
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<div>-Kirk</div>
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<div>On Jul 30, 2013, at 2:49 AM, Rajagopala Reddy seelam <<a href="mailto:srgreddyseelam@yahoo.co.in">srgreddyseelam@yahoo.co.in</a>> wrote:</div>
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<div style="background-color: rgb(255, 255, 255); font-family: 'times new roman', 'new york', times, serif; font-size: 14pt; ">
<div><span>Dear Molpro users and developers</span></div>
<div style="font-size: 18.6667px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal; ">
<span>To teach the usage of permanent files to my junior, I wrote the following input files.</span></div>
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<div style="font-size: 18.6667px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;">
<span style="color: rgb(255, 0, 127);">***,sample input for permanent files<br>
file,2,h2-test.wfu<br>
r=[0.7,0.8,0.9,1.0]angstrom<br>
do i=1,4<br>
hf_record(i)=2100.2+i<br>
mc_record(i)=2040.2+i<br>
geometry={angstrom<br>
h<br>
h 1 r(i)<br>
}<br>
if (i.eq.1)then<br>
{hf;wf,2,1,0;orbital,hf_record(i);}<br>
{multi;start,hf_record(i);wf,2,1,0;orbital,mc_record(i);}<br>
else<br>
{multi;start,mc_record(i-1);wf,2,1,0;orbital,mc_record(i);}<br>
endif<br>
enddo</span></div>
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<span>The successfully ran and terminated normally. Now using record no 2044.2 of h2-test.wfu file,
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<div style="font-size: 18.6667px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal; ">
<span>I gave input for Mrci calculation.</span></div>
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<span style="color: rgb(64, 160, 255);"><br>
<span></span></span></div>
<div style="font-size: 18.6667px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;">
<span style="color: rgb(64, 160, 255);">***,demonstrating mrci calculation using wfu file<br>
file,2,h2-test.wfu<br>
memory,100,m<br>
angstrom<br>
geometry={<br>
h<br>
h 1 1.0}<br>
!This bondlength 1.0 angstroms corresponds to i=4<br>
!so the mcscf wavefunction will be read from 2040.2+i=2044.2<br>
{mrci; wf,2,1,0;orbital,2044.2;}</span></div>
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<div style="font-size: 18.6667px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal; ">
<span>The job should be completed within minutes. Surprisingly, it is still running after two days.</span></div>
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C<span>an you please tell me, is there any error in the input file.<br>
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<div style="text-align:right;"><span style="font-style:italic;"> <span style="color:rgb(255, 0, 0);">
</span><span style="font-family:times new roman, new york, times, serif;color:rgb(255, 0, 0);">S.Rajagopala Reddy</span></span><br style="font-style:italic;font-family:times new roman, new york, times, serif;color:rgb(255, 0, 0);">
<span style="font-style:italic;font-family:times new roman, new york, times, serif;color:rgb(255, 0, 0);"> Prof.Mahapatra lab</span><br style="font-style:italic;font-family:times new roman, new york, times, serif;color:rgb(255, 0, 0);">
<span style="font-style:italic;font-family:times new roman, new york, times, serif;color:rgb(255, 0, 0);"> School of Chemistry</span><br style="font-style:italic;font-family:times new roman, new york, times, serif;color:rgb(255, 0, 0);">
<span style="font-style:italic;"><span style="font-family:times new roman, new york, times, serif;color:rgb(255, 0,
0);"> University of Hyderabad</span></span><br>
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<span style="font-style:italic;"></span></div>
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