From chemistry-request@www.ccl.net Sun Aug 30 15:19:52 1998 Received: from mailrelay1.cc.columbia.edu (cu41754@mailrelay1.cc.columbia.edu [128.59.35.143]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id PAA22066 Sun, 30 Aug 1998 15:19:51 -0400 (EDT) Received: from still3.chem.columbia.edu (still3.chem.columbia.edu [128.59.112.36]) by mailrelay1.cc.columbia.edu (8.8.5/8.8.5) with SMTP id PAA13918 for <@smtp.columbia.edu:chemistry@www.ccl.net>; Sun, 30 Aug 1998 15:19:53 -0400 (EDT) Received: by still3.chem.columbia.edu (950413.SGI.8.6.12/930416.SGI.AUTO) for chemistry@www.ccl.net id PAA00478; Sun, 30 Aug 1998 15:19:52 -0400 Date: Sun, 30 Aug 1998 15:19:52 -0400 From: shenkin@still3.chem.columbia.edu (Peter Shenkin) Message-Id: <199808301919.PAA00478@still3.chem.columbia.edu> To: chemistry@www.ccl.net Subject: Re: CCL:Quantitative normal mode analysis Hi, > From chemistry-request@www.ccl.net Fri Aug 28 20:11:19 1998 > From: Yar Tikhiy > A lot of good software for visualizing IR vibrations exists today. > However, movies seem insufficient in case of complex systems > like cluster models with "adsorbed" molecules on them. I'd like > to find out if there are any methods or software allowing assignment > (approximate, of course) of normal modes to this or that group of > atoms when given normal vibration forms. Thank you. MacroModel allows specified atoms in a system to be "frozen". the remaining atoms can still be handled at the level of second derivatives; these "feel" the effect of the frozen atoms as an external, immutable field. We can make a movie of the normal modes of the system; if this is done on a system with frozen atoms, only the ones that are unfrozen will actually move. There are ways to color the system so that all the frozen atoms are, say, white. I doubt that we're unique in this regard; I should think that any program that allows atoms to be frozen and also allows the visualization of normal modes whould be able to accomplish this. -P. **************** "Cultured people are the scum that floats **************** *************** on the deep river of production" (Churchill) ************** *Peter Shenkin; Chemistry, Columbia U.; shenkin@columbia.edu (212)854-5143* *MacroModel WWW page: http://www.columbia.edu/cu/chemistry/mmod/mmod.html * From chemistry-request@www.ccl.net Sun Aug 30 23:34:33 1998 Received: from NPD1.NPD.UFPE.BR ([150.161.6.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id XAA23840 Sun, 30 Aug 1998 23:34:32 -0400 (EDT) Received: from danon (Danon.DQF.UFPE.BR) by NPD.UFPE.BR (PMDF V5.1-4 #20469) with SMTP id <01J18FQ3DQWG000B9A@NPD.UFPE.BR> for chemistry@www.ccl.net; Mon, 31 Aug 1998 00:30:18 GMT-3 Date: Mon, 31 Aug 1998 00:47:23 -0300 From: Gustavo de Miranda Seabra Subject: overlap integrals on GAMESS To: chemistry@www.ccl.net Reply-to: Gustavo de Miranda Seabra Message-id: <004701bdd492$10674900$7d05a196@danon.dqf.ufpe.br> MIME-version: 1.0 X-Mailer: Microsoft Outlook Express 4.72.2106.4 Content-type: multipart/alternative; boundary="----=_NextPart_000_0044_01BDD478.EAAC0CF0" X-Priority: 3 X-MSMail-Priority: Normal X-MimeOLE: Produced By Microsoft MimeOLE V4.72.2106.4 This is a multi-part message in MIME format. ------=_NextPart_000_0044_01BDD478.EAAC0CF0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear all, Does anyone know how can I print the overlap integrals on GAMESS - = US? Thanks very much. -------------------------------------------------------------------------= ------------------ Gustavo de Miranda Seabra MSc Student in Chemistry seabra@npd.ufpe.br Federal University of Pernambuco Brazil -------------------------------------------------------------------------= ------------------ ------=_NextPart_000_0044_01BDD478.EAAC0CF0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Dear all,
 
    Does = anyone know=20 how can I print the overlap integrals on GAMESS - US?
 
    = Thanks very=20 much.
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       =             &= nbsp; =20 Gustavo de Miranda Seabra
MSc Student in=20 Chemistry          &nbs= p;      =20 seabra@npd.ufpe.br
Federal = University=20 of=20 Pernambuco          &nb= sp;           &nbs= p;     =20 Brazil
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