From elewars ":at:" alchemy.chem.utoronto.ca Tue Jun 16 19:22:06 1998 Received: from alchemy.chem.utoronto.ca (alchemy.chem.utoronto.ca [142.150.224.224]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id TAA23446 Tue, 16 Jun 1998 19:22:05 -0400 (EDT) Received: (from elewars-!at!-localhost) by alchemy.chem.utoronto.ca (8.7.4/8.7.3) id TAA12694 for chemistry-!at!-www.ccl.net; Tue, 16 Jun 1998 19:22:05 -0400 (EDT) Date: Tue, 16 Jun 1998 19:22:05 -0400 (EDT) From: "E. Lewars" Message-Id: <199806162322.TAA12694-!at!-alchemy.chem.utoronto.ca> To: chemistry ":at:" www.ccl.net Subject: BASIS SET OPTIMIZATION--HOW? 1998 June 15 Hello, Could someone please outline (just outline) how the ab initio basis sets of popular programs like Gaussian are optimized nowadays (best alphas and contraction coefficients): are these varied for a set of small molecules till the values which give the lowest energies are found? Or are they optimized for *atoms* ? Thanks E. Lewars ====================