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<div><p>Hi !</p><p> I am a new user with molpro programme. I tried a calculation with df-lmp2-f12 method,but I couldn't obtain any results from outputfile. The outputfiles,such as filename.out,filename.xml, also have exported any error! So I can't analyse what can be the reason for this happing?</p><p> </p><p>Here is the input file:</p><p> </p><p>! $Revision: 2008.1 $ <br>***,8H2O<br>memory, 300, m;</p><p><br>symmetry,nosym,noorient<br>geomtyp=xyz<br>geometry={<br>24 !the total number of atoms<br>the exampl is to calculate the thom<br>O 1.548080 -1.320223 0.103942<br>H 0.649291 -1.732047 -0.074770<br>H 1.651487 -0.677464 -0.649513<br>O 1.602997 0.871366 -1.802880<br>H 1.458325 1.564055 -1.058770<br>H 2.470429 1.103618 -2.197929<br>O 0.852907 0.399592 2.017627<br>H 1.173719 -0.300702 1.339362<br>H 1.373122 0.222006 2.828256<br>O -1.705701 2.134873 -0.617083<br>H -2.413574 2.801051 -0.734139<br>H -1.522028 1.768786 -1.544646<br>O 1.066657 2.560160 0.207429<br>H 1.100271 1.931611 0.983448<br>H 0.090031 2.669158 0.046606<br>O -0.942181 1.063857 -2.982066<br>H 0.031227 0.990189 -2.756645<br>H -1.240105 0.132133 -3.047502<br>O -1.097645 -2.145333 -0.271148<br>H -1.295440 -2.925044 0.289070<br>H -1.499260 -1.376488 0.249749<br>O -1.936143 -0.009172 1.254901<br>H -1.982923 0.750931 0.612955<br>H -1.085516 0.158999 1.740616<br>}</p><p><br>basis=AVDZ<br>hf<br>df-lmp2-f12</p><p>optg,gradient=1.d-5</p><p>punch,8H2O.pun;<br>PUT,XYZ,8H2O.xyz</p><p> </p><p> I am looking forward to hearing from you</p><p> Sincerely Liu</p></div>
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