From owner-nwchem-users@emsl.pnl.gov Sun Jun 22 12:18:56 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 m5MJItoC014457 for ; Sun, 22 Jun 2008 12:18:56 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id m5MJItIw014456 for nwchem-users-outgoing-0915; Sun, 22 Jun 2008 12:18:55 -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: AkYBAEdCXkjRVYT0d2dsb2JhbACCPjWPNkMBDAMEBAkRA5ZygywB X-IronPort-AV: E=Sophos;i="4.27,685,1204531200"; d="scan'208";a="54401354" 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:cc:in-reply-to:mime-version:content-type:references :x-google-sender-auth; bh=zwTdDMi5mnZ+3g6IecPyVrtxIZ8yTaeGs7y+8CinbPk=; b=I6iCsjNxm85Oq3K2TVECVv9FDgDHULK4RIKbbtMFzx9y+hixkVT+fDNv49oYyu3LFr JcO0echA1031EnYQBgy2PmF9RxETQYzIw2oU4LqvUzo/lzeLkf35qrBowGDYeB6BEALz ByaZL4wEEIfCV8B0QXuic57FsvwVJJBqJ3Bf4= DomainKey-Signature: a=rsa-sha1; c=nofws; d=gmail.com; s=gamma; h=message-id:date:from:sender:to:subject:cc:in-reply-to:mime-version :content-type:references:x-google-sender-auth; b=oNfMKBqEO+4/9jJrm+hleGBkXgBsb1F148vb8MptM7/ceDWEV2KakB4zBJrlln4O8L piyqGH1N0EzN7M5uE7PPui3IRp1ppYI25D44ckLgq3yEsrvTkBED+zaVOB/M8SuzQcyK TnM6WkAvFOa4M6ewIc0LgGnK1RAklbadthfJU= Message-ID: Date: Sun, 22 Jun 2008 21:18:50 +0200 From: "Alvaro Vazquez" To: "=?ISO-8859-1?Q?Armando_Navarro_V=E1zquez?=" Subject: Re: [NWCHEM] spherical densities of open shell systems Cc: "users nwchem" In-Reply-To: <200806181210.13204.qoajnv@usc.es> MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_Part_26747_26510674.1214162330864" References: <200806181210.13204.qoajnv@usc.es> X-Google-Sender-Auth: 0cbacf1c0b9112a7 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk ------=_Part_26747_26510674.1214162330864 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline Dear Armando: I'm specifically looking a way to use a method based in a Slater determinant. My subroutine in code nwchem is similar to dplot module. Within a set of eigen vectors, makes a density matrix and then it is maped in a grid. Actually, I do not know if dplot supports CASSCF. Thanks Alvaro On 6/18/08, Armando Navarro V=E1zquez wrote: > > Dear Alvaro: > You should use a multireference method such as CASSCF to enforce proper > symmetry. > > > > 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 > > > > > -- > Dr. Armando Navarro-V=E1zquez > Departamento de Qu=EDmica Org=E1nica > Phone:34981563100 ext 16231 > Universidade de Santiago de Compostela > http://galileo.usc.es/~armando > ------=_Part_26747_26510674.1214162330864 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline Dear Armando:

I'm specifically looking a way to use a method based in a Slater determinant.
My subroutine in code nwchem is = similar
to dplot module. Within a set of eigen vectors,
makes a d= ensity matrix and then it is maped in
a grid.
Actually, I do not know if dplot supports CASSCF.

Thanks=
Alvaro



On 6/18/08, Armando Navarro V=E1zquez <qoajnv@usc.es> wrote:
Dear Alvaro:
You should use a multireference method such as CASSCF to e= nforce proper
symmetry.


> 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 at= oms with p
> orbitals.
> (as example see density Carbon cutof= f 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 w= ith "xc HFexch 1.0"
>
> I would like to know if is a way to represent spherical dens= ities with wave
> function methods (SCF and
> MP2).
><= br> > Any idea?
>
> Thanks
> Alvaro




--
Dr. Armando Navarro-V=E1zquez
Departamento de Qu=EDmica = Org=E1nica
Phone:34981563100 ext 16231
Universidade de Santiago de = Compostela
http://galileo.us= c.es/~armando

------=_Part_26747_26510674.1214162330864--