From owner-chemistry {*at*} ccl.net Sun Apr 22 15:36:00 2012 From: "Daniele Dondi kaliumster()gmail.com" To: CCL Subject: CCL:G: particular optimization Message-Id: <-46754-120422122938-22345-z187qAQwDF80cOIMjlR6Sw.:.server.ccl.net> X-Original-From: Daniele Dondi Content-Type: multipart/alternative; boundary=e89a8fb202284a24d904be470616 Date: Sun, 22 Apr 2012 18:29:24 +0200 MIME-Version: 1.0 Sent to CCL by: Daniele Dondi [kaliumster#gmail.com] --e89a8fb202284a24d904be470616 Content-Type: text/plain; charset=ISO-8859-1 Did you tried by 'freezing' coordinates? I mean, with the opt=modredundant command (and the list of frozen coordinates at the end of the output). DD 2012/4/22 Faina faina.dubnikov{:}mail.huji.ac.il > ** > > Sorry, I forgot to write what program I mean. So I repeat my message. > > **** ** > > I want to do particular optimization in Gaussian for the system, which > contains four molecules. I should optimize one from them with exactly saved > orientation (distances and angles) relative three other parts of this > system. > > I succeed to save orientation relative the molecule via which my optimized > molecule is defined. However, its orientation relative other two parts of > the system changes. > > Is there some possibility to dissolve this problem? > > ** ** > > Thanks in advance > > ** ** > > Faina > > ** ** > --e89a8fb202284a24d904be470616 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Did you tried by 'freezing' coordinates?= I mean, with the opt=3Dmodredundant command (and the list of frozen coordi= nates at the end of the output).

DD

2012/4/22 Faina faina.dubnikov{:}mail.= huji.ac.il <owner-chemistry:+:ccl.net>

Sorry, I forgot to write what program I mean. So I repea= t=20 my message.

=A0

I want to do particular optimization in Gaussian f= or the=20 system, which contains four molecules. I should optimize one from them with= =20 exactly saved orientation (distances and angles) relative three other parts= of=20 this system. =A0

I succeed to save orientation relative the molecule via= =20 which my optimized molecule is defined. However, its orientation relative o= ther=20 two parts of the system changes.

=A0Is there=20 some possibility to dissolve this problem?

=A0

Thanks in advance

=A0

Faina

=A0

<= /div>

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