Dear sir: this is my BASENAME.ORCAINFO: ! rks b3lyp svp tightscf opt grid4 nofinalgrid ! normalprint ! rijcosx sv/j *xyz -1 2 S 2.983 3.527 3.279 C 3.007 3.497 3.463 C 3.156 3.478 3.230 C 3.174 3.484 3.088 O 3.236 3.446 3.317 C 3.296 3.455 3.037 C 3.338 3.447 2.901 C 3.473 3.421 2.865 C 3.520 3.429 2.736 C 3.426 3.460 2.629 C 3.291 3.474 2.666 C 3.248 3.466 2.795 H 3.102 3.541 3.489 H 2.938 3.561 3.515 LA 3.005 3.402 3.492 H 3.094 3.510 3.023 H 3.375 3.437 3.113 H 3.543 3.399 2.942 H 3.623 3.409 2.711 O 3.460 3.469 2.507 H 3.223 3.491 2.585 H 3.143 3.475 2.810 * in fact, the stand-alone version of Orca can normal calculates it, of course, LA must be replaced by DA ( dummy atom in ORCA), but if use LA in gromacs/ORCA, " Unless this is specifically allowed this means that the basis set is not available for this element - Aborting the run"
--- 11年11月9日，周三, Gerrit Groenhof <ggro...@gwdg.de> 写道： 发件人: Gerrit Groenhof <ggro...@gwdg.de> 主题: [gmx-users] Re: 6. ORCA and dummy atom in the gromacs (xi zhao) 收件人: gmx-users@gromacs.org 日期: 2011年11月9日,周三,下午3:30 Did you run also your QM subsystem with the stand-alone version of Orca? > 6. ORCA and dummy atom in the gromacs (xi zhao) > > Gerrit -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
-- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
