From chemistry-request#* at *#server.ccl.net Sat May 4 20:37:07 2002 Received: from rwcrmhc52.attbi.com ([216.148.227.88]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g450b3I25081 for ; Sat, 4 May 2002 20:37:06 -0400 Received: from C1353359A ([12.228.119.53]) by rwcrmhc52.attbi.com (InterMail vM.4.01.03.27 201-229-121-127-20010626) with SMTP id <20020505003658.FZJJ4412.rwcrmhc52.attbi.com ^%at%^ C1353359A>; Sun, 5 May 2002 00:36:58 +0000 Reply-To: From: "Mark Thompson" To: "Cameron Banks" , Subject: RE: Evaluation of MO's from ab-initio calculations Date: Sat, 4 May 2002 17:41:47 -0700 Message-ID: <000001c1f3cd$a373e010$0300a8c0 \\at// attbi.com> MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2911.0) In-Reply-To: Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4807.1700 Cameron, If you subsequently want to view surfaces derived from the grids you generate, you might try ArgusLab (www.arguslab.com) It handles both gaussian output files and cube files. See http://www.arguslab.com/gallery.htm for some examples. Cheers, Mark ================================= Mark Thompson, Ph.D. Planaria Software Seattle, WA. http://www.arguslab.com ================================= > > I'm looking for some code that I can use to compute orbital and density > values on a grid from ab-initio (Gaussian/Gamess) calculations. > I'm aware > of the MOLDEN code but this is not suitable for my purpose. What > I'm really > after is a Gaussian CUBEGEN like program that I can use like a library. > > Alternatively if someone can point me to some literature I can > probably cook > something up. > > Thanks. > > Cameron >