From m10!frisch@uunet.uu.net Wed Apr 19 15:31:23 1995 Received: from relay3.UU.NET for m10!frisch@uunet.uu.net by www.ccl.net (8.6.10/930601.1506) id PAA29832; Wed, 19 Apr 1995 15:18:01 -0400 Received: from uucp2.UU.NET by relay3.UU.NET with SMTP id QQymef07077; Wed, 19 Apr 1995 15:17:54 -0400 Message-Id: Received: from m10.UUCP by uucp2.UU.NET with UUCP/RMAIL ; Wed, 19 Apr 1995 15:17:54 -0400 Received: by m10.gaussian.com; Wed, 19 Apr 95 15:01:40 EDT Date: Wed, 19 Apr 95 15:01:40 EDT From: m10!frisch@uunet.uu.net (Michael Frisch) Subject: Re: CCL:bug in G92 calculation of corrections for enthalpies To: chemistry@ccl.net In-Reply-To: , Wed, 19 Apr 1995 12:54:46 -0400 Has anyone else noticed that G92 doesn't correct calculate the H-H(0) corrections (the thermal energies)? They can be off by as much as a factor of 10! The problem appears to be in the calculation of the vibrational contribution. Since we can duplicate the JANAF data, I assume we are doing the calculation correctly. We've certainly checked these by hand. There are different conventions for different purposes, so perhaps you could be more specific about what you're doing and what you expect the program is doing. Mike Frisch -------