From owner-chemistry@ccl.net Sat Dec 21 21:54:00 2013
From: "Radoslaw Kaminski rkaminski.rk]_[gmail.com" <owner-chemistry[#]server.ccl.net>
To: CCL
Subject: CCL: Total density from unrestricted ADF calculations
Message-Id: <-49475-131221215324-5284-0v9w3FncpZbswS+Htd4IlA[#]server.ccl.net>
X-Original-From: "Radoslaw  Kaminski" <rkaminski.rk .. gmail.com>
Date: Sat, 21 Dec 2013 21:53:23 -0500


Sent to CCL by: "Radoslaw  Kaminski" [rkaminski.rk _ gmail.com]
Dear All,

I was trying to use ADF densf utility to compute the total density from my unrestricted calculations. I used the keyword:

Density SCF

This resulted in two CUB files, each with alpha and beta densities. Is there a way to compute one single grid with total density? Obviously I can sum those grids manually, but I would like to produce the total density grid at once.

Thanks in advance,

Regards

Radek