From ccl@www.ccl.net Tue Apr 22 00:37:53 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id XAA25355; Mon, 21 Apr 1997 23:50:49 -0400 (EDT) Received: from acheron.uwa.edu.au for mw@crystal.uwa.edu.au by bedrock.ccl.net (8.8.3/950822.1) id XAA15337; Mon, 21 Apr 1997 23:50:45 -0400 (EDT) Received: from graf.crystal.uwa.edu.au (graf.crystal.uwa.edu.au [130.95.232.1]) by acheron.uwa.edu.au (8.8.2/8.8.0) with SMTP id LAA17425 for ; Tue, 22 Apr 1997 11:50:38 +0800 (WST) Received: from pack.crystal.uwa.edu.au by graf.crystal.uwa.edu.au with SMTP (5.61+IDA+MU) id AA22668; Tue, 22 Apr 1997 14:36:16 +0800 From: mw@crystal.uwa.edu.au (Magda Wajrak) Message-Id: <9704220345.AA16043@pack.crystal.uwa.edu.au> Subject: H2O Geometry? To: CHEMISTRY@ccl.net Date: Tue, 22 Apr 97 11:45:19 WST Mailer: Elm [revision: 70.85] Dear Chemists, Could someone please help me with regard to isolated water geometry. I need the geometry of water molecule from gas phase electron diffraction, together with experimental errors. Also, the reference to the paper where this experiment was reported. Thank you very much. Magda Wajrak (mw@crystal.uwa.edu.au) ps. Could you please reply directly to me. From williams@bucknell.edu Tue Apr 22 20:38:04 1997 Received: from mail.bucknell.edu for williams@bucknell.edu by www.ccl.net (8.8.3/950822.1) id TAA03517; Tue, 22 Apr 1997 19:43:56 -0400 (EDT) Received: from coral.bucknell.edu by mail.bucknell.edu; (5.65v3.2/1.1.8.2/17Jul96-0109PM) id AA08262; Tue, 22 Apr 1997 19:43:45 -0400 Date: Tue, 22 Apr 1997 19:43:45 -0400 (EDT) From: Williams Brian W To: chemistry@www.ccl.net Subject: Help with an old version of AMPAC Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I am using an old version of AMPAC available to me to carry out some simple calculations. I would like to try a C.I. calculation involving only singly excited configurations. The manual seems to imply that I can specify what configurations to consider using the key word "MICROS=" and specifying the configurations. The manual offers no examples using this commmand. Can anyone offer an example/explanation of how use this key word? Thanks. Brian Williams, Chemistry, Bucknell University