From silmar.monte at uol.com.br Wed Feb 10 06:20:47 2016 From: silmar.monte at uol.com.br (silmar.monte) Date: Wed, 10 Feb 2016 12:20:47 -0200 Subject: [Orca-users] gradient difference in mecp Message-ID: <56bb473f444bc_694315c826d4d3e430a5@a4-weasel15.mail> An HTML attachment was scrubbed... URL: From blair at orcaware.com Wed Feb 10 08:56:12 2016 From: blair at orcaware.com (Blair Zajac) Date: Wed, 10 Feb 2016 08:56:12 -0800 Subject: [Orca-users] gradient difference in mecp In-Reply-To: <56bb473f444bc_694315c826d4d3e430a5@a4-weasel15.mail> References: <56bb473f444bc_694315c826d4d3e430a5@a4-weasel15.mail> Message-ID: <750D6B60-44F8-4520-BF51-C49D47DEFB35@orcaware.com> Hello, This Orca mailing list isn’t for that Orca program. It’s for the one that generates plots like these: https://www.orcaware.com/orca/ Regards, Blair > On Feb 10, 2016, at 6:20 AM, silmar.monte wrote: > > Dear Orca users, > > I have performed a MECP (minimum energy crossing point) calculation and in the output file the gradient difference between the two states (at the optimized MECP) is not printed. However, the norm of gradient is printed. Is this actually the norm of gradient difference vector ? > Thank you for your help. > > Silmar Andrade > _______________________________________________ > Orca-users mailing list > Orca-users at orcaware.com > http://www.orcaware.com/mailman/listinfo/orca-users