From owner-chemistry@ccl.net Sun Oct 26 02:38:01 2008
From: "Emilio J Ju rez-P rez ejjuarezperez+*+gmail.com" <owner-chemistry+*+server.ccl.net>
To: CCL
Subject: CCL:G: Atoms in Molecules calculation
Message-Id: <-37981-081025233248-13864-MnBHrtrGKrx3ioJ2o5B+3Q+*+server.ccl.net>
X-Original-From: "Emilio J Ju  rez-P  rez" <ejjuarezperez*|*gmail.com>
Date: Sat, 25 Oct 2008 23:32:44 -0400


Sent to CCL by: "Emilio J Ju  rez-P  rez" [ejjuarezperez++gmail.com]
Hello CCL users,

This is my first post in the forum.


Problem: tipical Atoms in Molecules calculation (bcp,rcp...,e density, laplacian...) for a molecule in gas phase with less 20 atoms  (some from 4th row period) Full electron optimization accounting for relativistic effect is needed.

And I have two main options:


a)Gaussian03(mp2?,cc-pVTZ?, AIMPAC (or XAIM, aimall)

b)ADF2007(ZORA,TZ2P), XAIM (aimall?)


First question: What option (or combination) will be good?
(I have not Morphy98 nor AIM2000)

Second question:How it be correct to do a single point calculation in a crystal structure to determine the electronic density(the .wfn file)?

Thank you!