From CTARG:~at~:Levels.UniSA.Edu.Au Wed Jul 6 06:52:56 1994 Received: from Levels.UniSA.Edu.Au for CTARG -8 at 8- Levels.UniSA.Edu.Au by www.ccl.net (8.6.9/930601.1506) id WAA21699; Tue, 5 Jul 1994 22:48:43 -0400 From: Received: from Levels.UniSA.Edu.Au by Levels.UniSA.Edu.Au (PMDF V4.3-8 #6043) id <01HEDWE4RIE8A9LFUY -8 at 8- Levels.UniSA.Edu.Au>; Wed, 06 Jul 1994 12:18:38 +0930 Date: Wed, 06 Jul 1994 12:18:38 +0930 Subject: specifying atomic charges in MOPAC To: chemistry |-at-| ccl.net Message-id: <01HEDWE4TX7MA9LFUY _-at-_)Levels.UniSA.Edu.Au> X-Envelope-to: chemistry(+ at +)ccl.net X-VMS-To: IN%"chemistry*- at -*ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Hi Netters, Is it possible to specify charges for given atoms using MOPAC93? The charge of the entire system can be specified using CHARGE=. Or alternatively is there a way of telling the calculation that the system you want to look at is entirely ionic? Thanks Andy.