From owner-chemistry@ccl.net Sat Jan 24 03:31:01 2009 From: "Daniel - danielkimia2004_+_yahoo.com" To: CCL Subject: CCL:G: 'charge' calculation in Gaussian Message-Id: <-38502-090123183927-18081-jD7o1Y8CvgcWISP6NXIMiw_+_server.ccl.net> X-Original-From: Daniel - Content-Type: multipart/alternative; boundary="0-1952051316-1232750698=:70560" Date: Fri, 23 Jan 2009 14:44:58 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Daniel - [danielkimia2004!=!yahoo.com] --0-1952051316-1232750698=:70560 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Dear Tamar,=0A=0AIn gaussian output you can find:=0ASum of electronic and Z= PE --> it's mean Eo =3D E elec + ZPE=0ASum of electronic and thermal= energies --> E =3D Eo + E vibration + E rotation + E translation=0ASum of = electronic and thermal entalpies --> H=0A=0ASum of electronic and thermal f= ree energies --> G=0A=0Aand if you read SCF value (HF=3D - ...), may be it'= s only electronic energy for your molecules=0A=0AMaybe it can be help you. = =0A =0ADaniel=0A=0A=0A=0A________________________________=0AFrom: Tamar Ans= bacher tamar.ansbacher-x-mail.huji.ac.il =0ATo: "-= , Daniel - " =0ASent: Thursday, January = 22, 2009 8:15:20=0ASubject: CCL:G: 'charge' calculation in Gaussian=0A=0ADe= ar All.=0AI'm running a single point charge calculation in Gaussian=0AI won= der how to get the total energy.=0AI see the usual SCF value,(HF=3D-...) b= eside that I see =0A a Self energy of the charges term and =0Aan MM ene= rgy of the charges term and =0Aa Nuclear-Charge attraction term=0ADoes the = HF value include these terms? =0AI reduced those from the HF value- and Im = not getting the SCF value with no charge contributions (like running a simp= le=0ASCF job)=0AAny help would be appreciated=0ATamar=0A=0A=0A New Ema= il addresses available on Yahoo!=0AGet the Email name you've always wan= ted on the new a ymail and a rocketmail. =0AHurry before someone else does!= =0Ahttp://mail.promotions.yahoo.com/newdomains/aa/ --0-1952051316-1232750698=:70560 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
Dear Tamar,

In gaussian output you can find:
Sum of = electronic and ZPE    --> it's mean     Eo= =3D E elec + ZPE
Sum of electronic and thermal energies --> E =3D Eo= + E vibration + E rotation + E translation
Sum of electronic and therma= l entalpies --> H
Sum of electronic and thermal free energies --= > G

and if you read SCF value (HF=3D - ...), may be it's only ele= ctronic energy for your molecules

Maybe it can be help you.
&nbs= p;
Daniel

=
From: Tamar= Ansbacher tamar.ansbacher-x-mail.huji.ac.il <owner-chemistry a ccl.net>
To: "-, Daniel - " <= danielkimia2004 a yahoo.com>
Sent= : Thursday, January 22, 2009 8:15:20
Subject: CCL:G: 'charge' calculation in Gaussian
Dear All.
=0AI'm running a single point charge calculation = in Gaussian
=0AI wonder how to get  the total energy.
=0AI see t= he usual SCF value,(HF=3D-...) beside that I see
=0A  a Self ener= gy of the charges term  and
=0Aan MM   energy of the cha= rges term and
=0Aa Nuclear-Charge attraction term
=0ADoes the HF val= ue include these terms?
=0AI reduced those from the HF value- and Im no= t getting the SCF value with no charge contributions (like running a simple=
=0ASCF job)
=0AAny help would be appreciated
=0ATamar
=0A
= =0A=0A

=0A
New Email names for yo= u!
=0AGet the Email name you've always wanted on the new a ymai= l and a rocketmail.
=0AHurry before someone else does! --0-1952051316-1232750698=:70560--