From alsenoy@uia.ua.ac.be Wed Feb 28 07:38:28 1996 Received: from inch.uia.ac.be for alsenoy@uia.ua.ac.be by www.ccl.net (8.7.1/950822.1) id GAA21328; Wed, 28 Feb 1996 06:40:16 -0500 (EST) Received: by inch.uia.ac.be; (8.7.1/1.1.8.2/22Feb95-0943AM) id MAA26488; Wed, 28 Feb 1996 12:31:21 +0100 (MET) Date: Wed, 28 Feb 1996 12:31:21 +0100 (MET) From: Kris Van Alsenoy X-Sender: alsenoy@inch.uia.ac.be To: Jan Kazimirski cc: chemistry@www.ccl.net Subject: Re: CCL:Question: calc. of PED (potential energy distrib.) In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Dr. Kazimirski, Dear Netters, Jan Martin and myself have develloped the utility gar2ped (a fortran program) which reads a GAUSS archive record containing the cartesian second derivatives and calculates PED's and a few other things. sincerely, Kris Van Alsenoy alsenoy@uia.ua.ac.be On Mon, 26 Feb 1996, Jan Kazimirski wrote: > > Dear Netters > > > One of my friends (not subscribed to CCL - yet(:-()) asked me to > send his question to the list. The question is: > > "Can you recommend any program (commercial or academic) which > calculates PED (potential energy distribution) based on > Gaussian 94 - calculated vibrational normal modes?" > > We both (me and my friend) would be grateful for any information. > Thanks in advance. > > Jan Kazimirski > e-mail: jankazim@aquila.ichp.waw.pl > > > > --- > Administrivia: This message is automatically appended by the mail exploder: > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > --- > >