From chemistry-request@server.ccl.net Wed Feb 5 12:17:15 2003 Received: from cascara.uvic.ca ([142.104.5.28]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h15HHFI26121 for ; Wed, 5 Feb 2003 12:17:15 -0500 Received: from unix6.uvic.ca (unix6.uvic.ca [142.104.5.87]) by cascara.uvic.ca (8.12.6/8.12.6) with ESMTP id h15HH8O4449262; Wed, 5 Feb 2003 09:17:08 -0800 Date: Wed, 5 Feb 2003 09:17:08 -0800 (PST) From: Roy Jensen To: chemistry@ccl.net Subject: Plotting basis functions In-Reply-To: Message-ID: References: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-UVic-Virus-Scanned: OK - Passed virus scan by Sophos (sophie) on cascara X-Scanned-By: MIMEDefang 2.19 (www . roaringpenguin . com / mimedefang) All I am trying to plot the 6-31G basis functions for carbon along one coordinate (eventually two for p functions). 'Trying' is the right word... I am using the cartesian expression given in Levine, 5th, p 487, which appears to be the general form of those found in other texts. The basis set information comes from the EMSL library. About the only thing that works is that all the functions go to zero at large distance from the nucleus. Looking along one axis, the 1s (6G) function looks correct. However, the 2s (3G) function has a probability near zero at the nucleus while the 2p function does not have a zero probability at the nucleus! The 1s(6G), 2s(3G), and 2p(3G) _do not_ integrate to unity!?. They are close, between 0.86 and 1.13, but this is too large for errors in the integration routine (MathCad, from -5 a0 to 5 a0 along all coordinates). As a check, the 1G functions do integrate to unity. Any hints would be appreciated! I presume the 6-31G set was not optimized on hydrogenic orbitals, but shouldn't there be some resemblance? Roy Jensen -----BEGIN PGP PUBLIC KEY BLOCK----- Comment: available at www.consol.ca ------END PGP PUBLIC KEY BLOCK------