From chemistry-request@ccl.net Thu Apr 8 14:54:40 2004 Received: from smtpgw.sud-chemieinc.com (smtpgw.sud-chemieinc.com [208.23.162.5]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i38JsejR031612 for ; Thu, 8 Apr 2004 14:54:40 -0500 Received: from localhost (smtpgw.sud-chemieinc.com [127.0.0.1]) by localhost.sud-chemieinc.com (Postfix) with ESMTP id 57FAB48727 for ; Thu, 8 Apr 2004 15:54:11 -0400 (EDT) Received: from smtpgw.sud-chemieinc.com ([127.0.0.1]) by localhost (smtpgw.sud-chemieinc.com [127.0.0.1]) (amavisd-new, port 10024) with ESMTP id 13634-10 for ; Thu, 8 Apr 2004 15:54:03 -0400 (EDT) Received: from srvkyem1.americas.sc-world.com (srvkyem1.americas.sc-world.com [10.16.100.68]) by smtpgw.sud-chemieinc.com (Postfix) with ESMTP id 1361B4880B for ; Thu, 8 Apr 2004 15:54:03 -0400 (EDT) X-MimeOLE: Produced By Microsoft Exchange V6.0.6487.1 content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C41DA3.3DD53B5C" Subject: help G98W atomic charges Date: Thu, 8 Apr 2004 15:54:02 -0400 Message-ID: <9DD56492790889439F731F5BD6DACA0047FD29.-at-.srvkyem1.americas.sc-world.com> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: help G98W atomic charges Thread-Index: AcQdoz3pNPX/fM63SbKPpANUQ50tFg== From: "Shobe, David" To: "CCL computational chemistry list (E-mail)" This is a multi-part message in MIME format. ------_=_NextPart_001_01C41DA3.3DD53B5C Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable 1. If you calculate CHELPG or MK charges (these are based on the = electric field generated by the molecule) with "heavy heavy" atoms, I = get an error message that there is no atomic radius (stored in the = program) for Ge (for example). I notice that there are keywords readradii and readatradii. But I don't = know what radius to input. Will just any tabulated "atomic radius" do? = 2. I would like to calculate GAPT charges also (these are based on how = the dipole moment changes as atoms are moved). But I can't find the = proper option under either pop or freq. How does one do a GAPT = calculation? If Gaussian can't do it is there another program that = reads the output or checkpoint file and does the calculation? --David Shobe ------_=_NextPart_001_01C41DA3.3DD53B5C Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable help G98W atomic charges

1.  If you calculate CHELPG or MK = charges (these are based on the electric field generated by the = molecule) with "heavy heavy" atoms, I get an error message = that there is no atomic radius (stored in the program) for Ge (for = example).

I notice that there are keywords = readradii and readatradii.  But I don't know what radius = to input.  Will just any tabulated "atomic radius" = do? 

2. I would like to calculate GAPT = charges also (these are based on how the dipole moment changes as atoms = are moved).  But I can't find the proper option under = either pop or freq.  How = does one do a GAPT calculation?  If Gaussian can't do it is there = another program that reads the output or checkpoint file and does the = calculation?

--David Shobe

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