<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:14pt"><div><span>Dear Molpro users and developers</span></div><div style="color: rgb(0, 0, 0); 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><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><span><br></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(255, 0, 127);"><span>***,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></span></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><br><span></span></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><span>The successfully ran and terminated normally. Now using record no 2044.2 of h2-test.wfu file, <br></span></div><div style="color: rgb(0, 0, 0); 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><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);"><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);"><span>***,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></span></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><br><span></span></div><div style="color: rgb(0, 0, 0); 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><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;">C<span>an you please tell me, is there any error in the input file.<br></span></div><div><br></div><div style="text-align:left;"><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></div><span style="font-style:italic;"></span></div></div></body></html>