From owner-chemistry@ccl.net Mon Dec 29 00:45:00 2008
From: "deepak ojha alwaysinthemind~!~gmail.com" <owner-chemistry/a\server.ccl.net>
To: CCL
Subject: CCL: Density f unctional theory
Message-Id: <-38373-081228235426-1641-OfI86X4fXl1XSAxnwVfafg/a\server.ccl.net>
X-Original-From: "deepak   ojha" <alwaysinthemind##gmail.com>
Date: Sun, 28 Dec 2008 23:54:22 -0500


Sent to CCL by: "deepak   ojha" [alwaysinthemind#,#gmail.com]
hi 
can anyone explain how  can dft determines the energy of a particular electron  as it is based on the electron gas density functional .further how is a node treated as in dft where LDA is the underlying principle .


Deepak Ojha
MSc Chemistry
University Of Hyderabad


From owner-chemistry@ccl.net Mon Dec 29 09:47:01 2008
From: "mi yang miyang3790||gmail.com" <owner-chemistry###server.ccl.net>
To: CCL
Subject: CCL:G: In G03 excited state dipole moment with DFT
Message-Id: <-38374-081229094354-6676-+bQAcghonfJT77YdtW2wWw###server.ccl.net>
X-Original-From: "mi  yang" <miyang3790*|*gmail.com>
Date: Mon, 29 Dec 2008 09:43:50 -0500


Sent to CCL by: "mi  yang" [miyang3790{}gmail.com]
Hello CCL users,
I am looking answer for two slightly different questions:

During the calculation of TD-DFT, in output we get Ground to excited state Transition electric dipole moments (Au) both with negative and positive signs along the three axis. 
1- What do these signs stand for?
2- Is it possible in G03 to calculate/estimate the excited dipole moment at DFT method by applying some finite field like as in ADF or some other way..?
if someone answer I would be thankful to him/her.

Miyang


From owner-chemistry@ccl.net Mon Dec 29 21:41:01 2008
From: "Simon Halstead shalstead{:}hit.edu.cn" <owner-chemistry],[server.ccl.net>
To: CCL
Subject: CCL: How is the Pressure calculation in tanker 4.2?
Message-Id: <-38375-081228224855-29463-7s2glx0U4MVwqZfrWI7/Aw],[server.ccl.net>
X-Original-From: Simon Halstead <shalstead(-)hit.edu.cn>
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset=iso-8859-1
Date: Sun, 28 Dec 2008 18:48:39 -0800 (PST)
MIME-Version: 1.0


Sent to CCL by: Simon Halstead [shalstead]![hit.edu.cn]

Hi,

I don't use tinker, but for MD you cannot specify the
pressure for a simulation in the NVT ensemble. Only 3
macroscopic variable are required to define the state
of the system. If you want to specify pressure, use
the NPT ensemble.
The instantaneous pressure is calculated from the
forces using the virial equation of Clausius. If you
do calculate this, you will probably see that it
varies a lot! However, the time average should be
constant, and this will be the pressure that you want.

--- "Amir Taghavi amirtaghavi:khayam.ut.ac.ir"
<owner-chemistry!A!ccl.net> wrote:

> 
> Sent to CCL by: "Amir  Taghavi"
> [amirtaghavi[*]khayam.ut.ac.ir]
> 
> Greetings,
> How can I calculate the pressure, when I run my
> molecular dynamic simulation in an NVT ensemble?
> Is it possible to run a constant-NVT canonical
> molecular dynamic simiulation under a given pressure
> in tinker?
> Please guide me
> Best Regards
> 
> 
> 
> -= This is automatically added to each message by
> the mailing script =-
> To recover the email address of the author of the
> message, please change
> the strange characters on the top line to the !A!
> sign. You can also
> look up the X-Original-From: line in the mail
> header.> 
> E-mail to administrators: CHEMISTRY-REQUEST!A!ccl.net
> or use> 
> Before posting, check wait time at:
> http://www.ccl.net> Conferences:
>
http://server.ccl.net/chemistry/announcements/conferences/
> 
> Search Messages: http://www.ccl.net/htdig  (login:
> ccl, Password: search)
> 
> If your mail bounces from CCL with 5.7.1 error,
> check:> 
> RTFI:
> http://www.ccl.net/chemistry/aboutccl/instructions/
> 
> 
>