From owner-chemistry@ccl.net Tue May 19 05:16:00 2009
From: "yang mi shabbir3790(!)hotmail.com" <owner-chemistry**server.ccl.net>
To: CCL
Subject: CCL:G: TD_DFT Frequency dependent hyperpolarizability with G03
Message-Id: <-39343-090519051344-29543-JulwBGzs4E1ASkLE0T+sNw**server.ccl.net>
X-Original-From: "yang  mi" <shabbir3790^-^hotmail.com>
Date: Tue, 19 May 2009 05:13:40 -0400


Sent to CCL by: "yang  mi" [shabbir3790]=[hotmail.com]
Dear CCL colleagues,
I am in a bit hot water due to the comments of my reviewer who said TD-DFT could give better frequency dependent Hyperpolarizabilities 

I have calculated Static Beta value by using G03 and now trying to calculate any type of frequency dependent first Hyperpolarizability. I have used Mp2 and B3LYP methods. For example with this route sec

#p polar=Enonly MP2/6-31+G* CPHF=RdFreq NoSymm test
 
at 1064nm I got some abnormally large Beta values with totally different trend as in static Beta.

#p polar=Enonly B3LYP/6-31+G* CPHF=RdFreq NoSymm test

at 1064nm I got the same trend with static Beta but value is less than static Beta.

The strangest thing in these calculations is that by changing the frequency there is no change in freq dependent Beta values even I tested the procedure with different systems.

I have also tried #p polar=DCSHG MP2/6-31+G* NoSymm test but get nothing in last section of my output and this is not working with B3LYP.

Now my question is
1- Can we do any kind of frequency dependent First hyperpolarizability in G03 with B3LYP or MP2 if yes, How to get that?


Any comment would be highly appriciated

yang


From owner-chemistry@ccl.net Tue May 19 06:43:00 2009
From: "Nicola Zonta zontan^_^cf.ac.uk" <owner-chemistry_-_server.ccl.net>
To: CCL
Subject: CCL: Zodiac 0.6.5 - haptics release
Message-Id: <-39344-090519063437-30055-TlvjoS31L143hi97Y8/JiA_-_server.ccl.net>
X-Original-From: "Nicola   Zonta" <zontan]![cf.ac.uk>
Date: Tue, 19 May 2009 06:34:33 -0400


Sent to CCL by: "Nicola   Zonta" [zontan[-]cf.ac.uk]
Dear fellow CCLers,

I'm writing to announce the release of Zodiac 0.6.5.
As usual all info and downloads can be found on www.zeden.org.


This release features the full code for the haptic-driven drug design environment, able to run with any of the Sensable devices. There is also a separate precompiled haptic-enabled version for windows along with the usual win and mac packages.

We are very happy to help people set up their own haptic-driven workstations and looking forward for collaborations and testings, so please feel free to contact me for any information or feedback.

There are also plenty of new features for those non interested in haptic technology, so please take  a look!

Regards

Nicola Zonta