From owner-nwchem-users@emsl.pnl.gov Tue Jun 17 18:18:34 2008 Received: from odyssey.emsl.pnl.gov (localhost.pnl.gov [127.0.0.1]) by odyssey.emsl.pnl.gov (8.14.1/8.14.1) with ESMTP id m5I1IXDJ018690 for ; Tue, 17 Jun 2008 18:18:34 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id m5I1IXgp018689 for nwchem-users-outgoing-0915; Tue, 17 Jun 2008 18:18:33 -0700 (PDT) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Ironport-SG: Throttle X-Ironport-SBRS: 1.9 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: Ap8DAPP+V0jRVYT0d2dsb2JhbACCPDePAEMBDAMEBAkRA5leg0c X-IronPort-AV: E=Sophos;i="4.27,661,1204531200"; d="scan'208";a="54226557" DKIM-Signature: v=1; a=rsa-sha256; c=relaxed/relaxed; d=gmail.com; s=gamma; h=domainkey-signature:received:received:message-id:date:from:sender :to:subject:mime-version:content-type:x-google-sender-auth; bh=n6VHAn2QncSd4pIRhrGJOYMh4xJqlkLb4OzHogUwH5w=; b=wsw+Wj0UknGa7rhyWVrZgVmjioA3dHpcrglT3LEtauRHwJI0lQywuiclYE3idZlyzQ 5SKFiSCh9CfWaikpFMbhgrWoZxXUs3QHUcRH73Yta8HxP77fvGm0avxdD34x3ijyWe7v iqoO+ddKbgQAt/cINEwk4bQKEtCQTJcQ7aC2M= DomainKey-Signature: a=rsa-sha1; c=nofws; d=gmail.com; s=gamma; h=message-id:date:from:sender:to:subject:mime-version:content-type :x-google-sender-auth; b=CAiQvtPeu9zWpEgulRrBCUrl39SzqQbSkxeHuxrDlXDbpIyA/BlyTdvlnw90VUFs4g 2C1c3/FGxxGcOmwXgwantweAakgiYFuBnhlGQdwWu/EqMHGBZ5QZ4cBHHycXK0WBWtKH W5yqkcI5y+0m9yvbXT9z560uwOe2WrW4QAU4s= Message-ID: Date: Tue, 17 Jun 2008 20:18:29 -0500 From: "Alvaro Vazquez" To: "users nwchem" Subject: [NWCHEM] spherical densities of open shell systems MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_Part_11422_9167553.1213751909830" X-Google-Sender-Auth: 61b484a9a8aff781 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk ------=_Part_11422_9167553.1213751909830 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Dear nwchem-users, I'm trying to do math operations to charge densities in atoms and molecules using different kinds of grids (Cartesian, Becke, etc). I'm facing problems representing the density of open shell atoms with p orbitals. (as example see density Carbon cutoff contour 0.15 au. Seems more like a "pill" than a sphere.) With DFT methods I had represented successful spheres using "smear" option. More or less the same for SCF -using DFT with "xc HFexch 1.0" I would like to know if is a way to represent spherical densities with wave function methods (SCF and MP2). Any idea? Thanks Alvaro ------=_Part_11422_9167553.1213751909830 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Dear nwchem-users,

I'm trying to do math operations to charge densities in atoms
and molecules using different kinds of grids (Cartesian, Becke, etc).
I'm facing problems representing the density of open shell atoms with p orbitals.
(as example see density Carbon cutoff contour 0.15 au. Seems more like
a "pill" than a sphere.)

With DFT methods I had represented successful  spheres using "smear" option.
More or less the same for SCF -using DFT with "xc HFexch 1.0"

I would like to know if is a way to represent spherical densities with wave function methods (SCF and
MP2).

Any idea?

Thanks
Alvaro
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