<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><DIV>Dear sir:</DIV>
<DIV> this is my BASENAME.ORCAINFO: </DIV>
<DIV>! rks b3lyp svp tightscf opt grid4 nofinalgrid<BR>! normalprint<BR>! rijcosx sv/j<BR>*xyz -1 2<BR>S 2.983 3.527 3.279<BR>C 3.007 3.497 3.463<BR>C 3.156 3.478 3.230<BR>C 3.174 3.484 3.088<BR>O 3.236 3.446 3.317<BR>C 3.296 3.455 3.037<BR>C 3.338 3.447 2.901<BR>C 3.473 3.421 2.865<BR>C 3.520 3.429 2.736<BR>C 3.426 3.460 2.629<BR>C 3.291 3.474 2.666<BR>C 3.248 3.466 2.795<BR>H 3.102 3.541 3.489<BR>H 2.938 3.561 3.515<BR>LA 3.005 3.402 3.492<BR>H 3.094 3.510 3.023<BR>H 3.375 3.437 3.113<BR>H 3.543 3.399 2.942<BR>H 3.623 3.409 2.711<BR>O 3.460 3.469 2.507<BR>H 3.223 3.491 2.585<BR>H 3.143 3.475 2.810</DIV>
<DIV>*<BR>in fact, the stand-alone version of Orca can normal calculates it, of course, LA must be replaced by DA ( dummy atom in ORCA), </DIV>
<DIV>but if use LA in gromacs/ORCA, " Unless this is specifically allowed this means that the basis set is not <BR> available for this element - Aborting the run" </DIV>
<DIV><BR><BR><A class=plink href="http://cn.webmessenger.yahoo.com/index.php?t=1&to=eWlkPXpoYW94aWl0YzIwMDI-&sig=703fa929658518b2720b087c59cd85f2dabf8844" rel=nofollow target=_blank><IMG class=pimg border=0 alt=4 src="http://opi.yahoo.com/online?u=zhaoxiitc2002&t=4&l=cn"></A><BR><BR>--- <B>11å¹´11月9日，周三, Gerrit Groenhof <I><ggroenh@gwdg.de></I></B> 写é“：<BR></DIV>
<BLOCKQUOTE style="BORDER-LEFT: rgb(16,16,255) 2px solid; PADDING-LEFT: 5px; MARGIN-LEFT: 5px"><BR>å‘件人: Gerrit Groenhof <ggroenh@gwdg.de><BR>主题: [gmx-users] Re: 6. ORCA and dummy atom in the gromacs (xi zhao)<BR>收件人: gmx-users@gromacs.org<BR>日期: 2011å¹´11月9æ—¥,周三,下åˆ3:30<BR><BR>
<DIV class=plainMail>Did you run also your QM subsystem with the stand-alone version of Orca?<BR>> 6. ORCA and dummy atom in the gromacs (xi zhao)<BR>> <BR>> <BR>Gerrit<BR>-- gmx-users mailing list <A href="http://cn.mc151.mail.yahoo.com/mc/compose?to=gmx-users@gromacs.org" ymailto="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</A><BR><A href="http://lists.gromacs.org/mailman/listinfo/gmx-users" target=_blank>http://lists.gromacs.org/mailman/listinfo/gmx-users</A><BR>Please search the archive at <A href="http://www.gromacs.org/Support/Mailing_Lists/Search" target=_blank>http://www.gromacs.org/Support/Mailing_Lists/Search</A> before posting!<BR>Please don't post (un)subscribe requests to the list. Use the www interface or send it to <A href="http://cn.mc151.mail.yahoo.com/mc/compose?to=gmx-users-request@gromacs.org"
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