From jkl@ccl.net Sat Aug 19 02:19:08 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950810.1506) id CAA06009; Sat, 19 Aug 1995 02:07:24 -0400 Received: from sable.nus.sg for mcblimts@leonis.nus.sg by bedrock.ccl.net (8.6.10/930601.1506) id CAA28203; Sat, 19 Aug 1995 02:07:20 -0400 Received: from leonis.nus.sg (leonis.nus.sg [137.132.1.18]) by sable.nus.sg (8.6.10/8.6.9) with ESMTP id OAA27056 for ; Sat, 19 Aug 1995 14:07:13 +0800 Received: (from mcblimts@localhost) by leonis.nus.sg (8.6.10/8.6.9/CNS-3.5) id OAA01956; Sat, 19 Aug 1995 14:07:13 +0800 Date: Sat, 19 Aug 1995 14:07:13 +0800 (SST) From: Lim Teck Sin To: chemistry@ccl.net Subject: change of mailing address Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, Sorry about this. But can someone help to change my old mailing address (pemb0035@sable.ox.ac.uk) to mcblimts@leonis.nus.sg ? Thanks! best regards - teck sin From ZU03305@UABDPO.DPO.UAB.EDU Sat Aug 19 11:49:16 1995 Received: from phem3 for ZU03305@UABDPO.DPO.UAB.EDU by www.ccl.net (8.6.10/950810.1506) id LAA07852; Sat, 19 Aug 1995 11:45:24 -0400 Received: from UABDPO.DPO.UAB.EDU (MAILER@UABDPO) by phem3.acs.ohio-state.edu (PMDF V4.2-13 #5888) id <01HU98FA7Y009FNP1R@phem3.acs.ohio-state.edu>; Sat, 19 Aug 1995 11:45:18 EDT Received: from UABDPO (NJE origin ZU03305@UABDPO) by UABDPO.DPO.UAB.EDU (LMail V1.2a/1.8a) with BSMTP id 9913; Sat, 19 Aug 1995 10:44:52 -0500 Date: Sat, 19 Aug 1995 10:32:26 -0500 (CDT) From: JLong Subject: new G2 keyword To: Ohio Supercomputer Center Message-id: <01HU98FA7Y029FNP1R@phem3.acs.ohio-state.edu> Content-transfer-encoding: 7BIT I have been comparing the new (G94) keyword "G2" with G2 calculations that I have done previously. I cannot seem to get exact numbers in comparing my "old" method with G2 energy calculated with the new keyword. The trouble seems to be with the Zero Point Energy. I have tried a scaling factor of 0.8929 for the HF ZPE. My numbers are close, but not exact. Could anyone tell me 1. What scaling factor is used by G94 ? 2. How many digits are normally carried for calculation purposes ? Thank you for your help, Judy Long --- zu03305@uabdpo.dpo.uab.edu