<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div id="yiv959995537"><div><div style="color:#000;background-color:#fff;font-family:times new roman, new york, times, serif;font-size:12pt;"><div>Dear All,</div><div><br></div><div>Sorry molpro users and developers! I have sent this message before but I didn't receive any plausible answer yet. <br>I would like to perform a UCCS(T) calculation using molpro. The job has been killed as following because of lack of wall time after a long time.<br></div><div><br></div><div> Starting UCCSD calculation<br><br> ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME<br>
1 1.73650269 -2.25301369 -1833.81547384 -2.25301369 -0.06306107 0.14D-01 0.13D-01 1 1 49728.85<br> 2 1.80563606 -2.31734026
-1833.87980041 -0.06432657 -0.00582553 0.62D-03 0.20D-02 2 2 96666.08<br> 3 1.83097906 -2.32771986 -1833.89018001 -0.01037960 -0.00094578 0.53D-03 0.19D-03 3 3146418.61<br> 4 1.84369652 -2.33172029 -1833.89418044 -0.00400043 -0.00022539 0.12D-03 0.56D-04 4 4192003.98<br> 5 1.85090109 -2.33320576 -1833.89566591 -0.00148547 -0.00006876 0.48D-04 0.14D-04 5 5238330.05<br> 6 1.85475494 -2.33359052 -1833.89605067 -0.00038476 -0.00002376
0.17D-04 0.52D-05 6 6287357.85<br> 7 1.85739583 -2.33382197 -1833.89628212 -0.00023145 -0.00000762 0.51D-05 0.19D-05 6 1335993.18<br> 8 1.85856688 -2.33394486 -1833.89640502 -0.00012290 -0.00000282 0.20D-05 0.66D-06 6 2387682.78<br> 9 1.85905003 -2.33392064 -1833.89638079 0.00002423 -0.00000090 0.60D-06 0.21D-06 6 3434022.59<br> 10 1.85943124 -2.33397126 -1833.89643141 -0.00005062 -0.00000029 0.20D-06 0.64D-07 6 4483288.55<br> 11
1.85944210 -2.33396099 -1833.89642115 0.00001027 -0.00000010 0.70D-07 0.24D-07 6 5532495.01<br> 12 1.85955574 -2.33397179 -1833.89643194 -0.00001080 -0.00000003 0.24D-07 0.81D-08 6 6581230.20<br> 13 1.85955326 -2.33397219 -1833.89643234 -0.00000039 -0.00000001 0.83D-08 0.32D-08 6 1629169.58<br> 14 1.85957562 -2.33397253 -1833.89643268 -0.00000034 0.00000000 0.30D-08 0.11D-08 6 2677344.94<br><br> Norm of t1 vector: 0.22309390 S-energy:
-0.00234446 T1 diagnostic: 0.01616919<br> D1 diagnostic: 0.06950833<br> Norm of t2 vector: 0.89989151 P-energy: -2.33162806<br> Alpha-Beta:
-1.73604116<br> Alpha-Alpha: -0.33690408<br> Beta-Beta: -0.25868281<br><br></div><div><br></div><div>the point here is that actually I don't know what are the files and directive which I have to define to make sure I could restart my job efficiently.<br></div><div>or how can I restart this job to save the time for long jobs? I have enclosed my input file below.</div><div><br></div><div>Thank you so much for your kind
help.</div><div>Vera<br></div><div><br></div><div><br></div><div>***,
ab;<br>memory,500,m; <br>file,1,ab.int<br>file,2,ab.wfn<br>punch,ab.pun<br>RESTART;<br>gprint,basis,orbitals; <br>NOSYM<br>NOORIENT<br>set, charge=2,spin=5<br>geometry={<br>28 ! number of atoms <br>GeomXYZ<br>XXXXXXXXX<br>}<br>proc setbasis<br> basis={<br> default,6-31g(d,p)<br> }<br>endproc<br><br>setbasis<br>{hf; orbital,2100.2<br>shift, -1.0, -0.5;<br><br>}<br><br>cartesian<br>setbasis<br>int<br>{hf; start,2100.2<br>shift, -1.0, -0.5;<br><br>}<br>put,molden,ab.molden;<br>uccsd(t)<br>---</div></div></div></div></div></body></html>