From owner-chemistry#* at *#ccl.net Sun Apr 22 11:31:01 2012 From: "Faina faina.dubnikov{:}mail.huji.ac.il" To: CCL Subject: CCL:G: particular optimization Message-Id: <-46752-120422031613-25005-3hQ1sqbLGWEkS64JajNzDQ||server.ccl.net> X-Original-From: "Faina" Content-Type: multipart/alternative; boundary="----=_NextPart_000_0486_01CD2070.EA590160" Date: Sun, 22 Apr 2012 10:16:00 +0300 MIME-Version: 1.0 Sent to CCL by: "Faina" [faina.dubnikov ~~ mail.huji.ac.il] This is a multi-part message in MIME format. ------=_NextPart_000_0486_01CD2070.EA590160 Content-Type: text/plain; charset="windows-1255" Content-Transfer-Encoding: quoted-printable Sorry, I forgot to write what program I mean. So I repeat my message. =20 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. =20 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.=20 Is there some possibility to dissolve this problem? =20 Thanks in advance =20 Faina =20 ------=_NextPart_000_0486_01CD2070.EA590160 Content-Type: text/html; charset="windows-1255" Content-Transfer-Encoding: quoted-printable

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

 

I want to do particular optimization in = Gaussian for 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.  

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

 Is there=20 some possibility to dissolve this problem?

 

Thanks in advance

 

Faina

 

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