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--></style></head><body lang=EN-US><div class=WordSection1><p class=MsoNormal>Dear Molpro users,</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>I am running a MRCI calculation followed by the spin-orbit calculation and would like to see the wavefunction of the SO. I am using the TRANLS card in order to record the wavefunction (see the input below), but nothing is printed in the output, neither in other files from the working directory.</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Could you please help me with this problem?</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Many thanks,</p><p class=MsoNormal>Veaceslav</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>***,Mo</p><p class=MsoNormal>memory,128,m</p><p class=MsoNormal>file,2,Mo_ion.wfu </p><p class=MsoNormal>gprint,basis,orbitals ! this is optional: print the basis set and</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>dkho=2 !DKH</p><p class=MsoNormal>symmetry xyz</p><p class=MsoNormal>geometry={ ! define the nuclear coordinates</p><p class=MsoNormal>Mo 0. 0. 0.</p><p class=MsoNormal>}</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>basis=cc-pVTZ-DK </p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>{Multi;occ,14,9;closed,9,9;wf,37,1,1;State,5</p><p class=MsoNormal>}</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>{mrci;state,5,1,2,3,4,5;save,7001.1}</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>lsint</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>{mrci;hlsmat,ls,7001.1;</p><p class=MsoNormal>TRANLS,bra.file, ket.file, bra2ms, ket2ms, lsop}</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>---</p><p class=MsoNormal><o:p> </o:p></p></div></body></html>