From owner-chemistry@ccl.net Tue Jun 3 11:27:01 2008 From: "Mike Devereux Michael.Devereux.:.unibas.ch" To: CCL Subject: CCL:G: Morphy98 Message-Id: <-37087-080603103342-31506-kkED8Vpic2zePE35rY/hUw:-:server.ccl.net> X-Original-From: "Mike Devereux" Date: Tue, 3 Jun 2008 10:33:38 -0400 Sent to CCL by: "Mike Devereux" [Michael.Devereux(!)unibas.ch] Hi Alex, I once did something similar. The Gamess output probably contains all the necessary information, but Morphy98 was written in Fortran77 so requires exactly the right Fortran formatting. This means there's perhaps an extra / missing space somewhere when compared to the Gaussian format. The other possibility is that the Gamess output doesn't include some piece of information such as orbital energy that is not required by AIMPAC, but expected by Morphy98. If you have time it should be an easy problem to fix by getting hold of a Guassian03 format .wfn file for comparison, then using a script to reformat the Gamess version slightly... Regards, Mike > "Alex Naden anaden:fsmail.net" wrote: > > Sent to CCL by: "Alex Naden" [anaden#,#fsmail.net] > Hi, > > I am currently trying to make Morphy98 to read the .wfn file generated by Gamess UK with 'aimpac' option. On comparisson, the format of the obtained .wfn file corresponds to the Morphy98 .wfn test files with which there is no problem. However, when I try to use Gamess obtained .wfn files they seemed to be ignored by the programm. Does anyone know where I can be going wrong? > > Thank you, > > Alex > >