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<P style="MARGIN: 0cm 0cm 0pt" class=MsoNormal><SPAN lang=EN-US><FONT size=3 face="Times New Roman">Dear Sir:</FONT></SPAN></DIV>
<P style="MARGIN: 0cm 0cm 0pt" class=MsoNormal><SPAN lang=EN-US><FONT size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>How to write a correct BASENAME.ORCAINFO file? According to the <SPAN style="COLOR: black">instruction “</SPAN>In the ORCAINFO-file the method, basis set and all other ORCA-specific keywords must be given.” It means that BASENAME.ORCAINFO may not contain coordinates of QMatoms part, but when groamcs-ORCA runs , it has errors: Calling '/home/user/orca_x86_64_exe_r2131/orca pyp_qm.inp >> pyp_qm.out'</FONT></FONT></SPAN></DIV>
<P style="MARGIN: 0cm 0cm 0pt" class=MsoNormal><SPAN lang=EN-US><FONT size=3 face="Times New Roman">No atoms to convert in Cartesian2Internal" ; </FONT></SPAN></DIV>
<P style="MARGIN: 0cm 0cm 0pt" class=MsoNormal><SPAN lang=EN-US><FONT size=3 face="Times New Roman">When BASENAME.ORCAINFO has coordinates of QMatoms part, ORCA cannot recognizes the LA (gromacs dummy atom) in the QMatoms , how to deal with LA , delete LA in the BASENAME.ORCAINFO? In fact, the stand-alone version of Orca can normally calculates it. Of course, LA must modified!</FONT></SPAN></DIV>
<P style="MARGIN: 0cm 0cm 0pt" class=MsoNormal><SPAN lang=EN-US><?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p><FONT size=3 face="Times New Roman"> </FONT></o:p></SPAN></DIV>
<P style="MARGIN: 0cm 0cm 0pt" class=MsoNormal><SPAN lang=EN-US><FONT size=3 face="Times New Roman">Kind regards!</FONT></SPAN></DIV>
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