From b_duke@lacebark.ntu.edu.au Sat Mar 18 04:13:24 1995 Received: from lacebark.ntu.edu.au for b_duke@lacebark.ntu.edu.au by www.ccl.net (8.6.10/930601.1506) id DAA27159; Sat, 18 Mar 1995 03:26:48 -0500 From: Received: by lacebark.ntu.edu.au (AIX 3.2/UCB 5.64/4.03) id AA07638; Sat, 18 Mar 1995 16:47:36 +1000 Message-Id: <9503180647.AA07638@lacebark.ntu.edu.au> Subject: CCL:NBO in G92 - summary. To: CHEMISTRY@ccl.net (chemistry) Date: Sat, 18 Mar 1995 16:47:35 +1000 (EET) X-Mailer: ELM [version 2.4 PL21] Content-Type: text Content-Length: 1044 I put the following question to the list this morning and I have one response given at the end. > One can use the NBO package in G92 by putting pop=nbo in the command > line. I want to give NBO the RESONANCE keyword. Does anyone know how > this is done? It was suggested to me that one could put > > $NBO RESONANCE $END > > at the end of the data. It does not work. Does anyone have any ideas? > > Thanks for any help. I will summarise any useful responses. > The correct keyword is pop=nboread. This causes all keywords in the $NBO keylist to be read in. Pop=nbo will only perform the default NBO analysis. Eric Patterson University of Wisconsin - Madison It works fine. Thanks, Eric. Cheers, Brian. -- NOTE - Change of School name and University address from 1/1/95. Associate Professor Brian Salter-Duke (Brian Duke) School of Mathematical and Physical Sciences, Northern Territory University, Darwin, NT 0909, Australia. Phone 089-466702 e-mail: b_duke@lacebark.ntu.edu.au or b_duke@uncl04.ntu.edu.au From JWANG@ac.dal.ca Sat Mar 18 21:29:47 1995 Received: from SYSWRK.UCIS.Dal.Ca for JWANG@ac.dal.ca by www.ccl.net (8.6.10/930601.1506) id VAA04871; Sat, 18 Mar 1995 21:29:45 -0500 From: Received: from AC.Dal.Ca by SYSWRK.UCIS.DAL.CA (PMDF V4.3-13 #6307) id <01HOAQ1UV2RK0012UG@SYSWRK.UCIS.DAL.CA>; Sat, 18 Mar 1995 22:29:34 -0400 Received: from AC.DAL.CA by AC.DAL.CA (PMDF V4.3-13 #2545) id <01HOAQ07FV7400HGND@AC.DAL.CA>; Sat, 18 Mar 1995 22:29:25 -0400 Date: Sat, 18 Mar 1995 22:29:25 -0400 Subject: Q: Converting the internal coordinates to the normal coordinates To: chemistry@ccl.net Message-id: <01HOAQ07ITAA00HGND@AC.DAL.CA> Dear Netters, I am looking for a code to calculate the matrix which converts the internal coordinates to the normal mode coordinates. I can get the force constant matrix with respect to the internal coordinates, but I need a code to calculate the G matrix, which is necessary for the diagonization of the FG matrix. From there I will be able to obtain the transformation matrix. Thanks in advance. Jian Wang