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</o:shapelayout></xml><![endif]--></head><body lang=JA link=blue vlink=purple style='text-justify-trim:punctuation'><div class=WordSection1><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>Dear all,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>I used Hay-Wadt ECP (ECP2) for Fe in molpro2009. (Patch level was 20).<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>The input was following (This is a test calculation):<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>------------------------------------<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>memory,100,m<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>geomtyp=xyz<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>geometry={<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'> 1<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>Fe 0.000000 0.000000 0.00000<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>}<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>basis={<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>spd, Fe, MBS-ECP2;c;<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>ecp, Fe, ECP2;<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>}<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>{hf;<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>wf,sym=1,charge=0,spin=4}<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>---<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>------------------------------<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>The last several lines in the output says eBasis not foundf<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>-----------------------<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>NUMBER OF ELECTRONS: 10+ 6- SPACE SYMMETRY=1 SPIN SYMMETRY=Quintet<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>MAX. NUMBER OF ITERATIONS: 60<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>INTERPOLATION TYPE: DIIS<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>INTERPOLATION STEPS: 2 (START) 1 (STEP)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>Basis ECP2 S for FE not found<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>? Error<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>? Basis not found<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>? The problem occurs in get_libbasis<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>------------------------------------<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>Then, I used Molpro 2006 for the same input file.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>The output was normal. The last several lines are<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>------------------------------------<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'> HF-SCF<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'> -122.53491564<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>*****************************************************************************************<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>*****************************************<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>Variable memory released<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>tmp = /home/ishida-t/pdir//usr/local/molpro2006_mpi/lib/molpro-Linux-x86_64-i8-2006.1/molp<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>rop_2006_1_i8_x86_64_tcgmsg.exe.p<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>Creating: host=c2q01, user=ishida-t,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'> file=/usr/local/molpro2006_mpi/lib/molpro-Linux-x86_64-i8-2006.1/molprop_2006_1<o:p></o:p></span></p><div style='border:none;border-bottom:solid windowtext 1.0pt;padding:0mm 0mm 1.0pt 0mm'><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>_i8_x86_64_tcgmsg.exe, port=42555<o:p></o:p></span></p></div><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>It seems the ECP2 is not handled well in Molpro2009.1 (Patch level20).<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>Could someone please tell me how to evade this problem?<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>As for Molpro2010.1,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>I tried to use 2010.1(molpro-serial-2010.1-13.Linux_x86_64.sh.gz), but I downloaded the binary file successfully, <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>but could not expand it successfully using ALZip nor IZArc although I was able to expand Molpro2009 file <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>(molpro-mpp-2009.1-20.Linux_x86_64.sh.gz) with both of them.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>Thank you very much for your helpful suggestions.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>Best regards,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>Toshimasa Ishida<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>---------------</span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>Toshimasa ISHIDA </span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'><a href="mailto:ishida@fukui.kyoto-u.ac.jp">ishida@fukui.kyoto-u.ac.jp</a><o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>Associate Professor in General Research Division</span><span lang=EN-US style='font-size:12.0pt'><o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:10.0pt'>Fukui Institute for Fundamental Chemistry, Kyoto Univ.<br>34-4, Takano-nishihirakicho, Sakyo-ku, Kyoto 606-8103, Japan </span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal style='margin-bottom:12.0pt'><span lang=EN-US style='font-size:10.0pt'>Phone, Fax: +81-75-711-7838</span><span lang=EN-US><o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p></div></body></html>