Dr. Md. Mehboob Alam

Po= st-Doctoral Researcher

Institut de Chimie de Strasbourg

= Laboratoire de Chimie Quantique

Universit=E9 de Strasbourg
PostDoc Supervisor - Dr. Emmanuel Fromager

On Wed, Feb 4, 2015 at 2:56 PM, Kaushik Hatu= a kaushikhatua|*|yahoo.in <owner-che= mistry###ccl.net> wrote:

For = CASSCF you can see the example in g09 website first. Since you confirmed th= e intermediate as biradical then a minimum active space 2,2 is needed. Actu= ally it's very difficult to say. Active space selection is not straight= forward. Where is the two unpaired electron, which orbital they reside all = this are necessary. One black box technique can be adapted where all valenc= e electrons are included in the active space. If the system is big then it = would be time consuming.

Sent from Nokia Lumia

-----Original Message-----
> From: "Rana, Anup rana[a]chemie.uni-siegen.de" <owner-chemistry+/-ccl.net>
Sent: 03-02-2015 06:05 AM
To: "Hatua, Kaushik " <kaushikhatua+/-yahoo.in>
Subject: CCL: Help needed for CASSCF computation either in g09 or in NWChem=

Sent to CCL by: "Rana, Anup" [rana*|*chemie.uni-siegen.de]
Hi all,

Recently I performed one reaction and when I did DFT computation, I found t= hat the reaction is following a stepwise path involving biradical intermedi= ate. So far I know from literature that CASSCF can treat all those multiref= erence problems very well. I have never done CASSCF computation and that is= why I am worried about that. It would be really nice if someone suggest me= , step by step, how to do this computation either in g09 or in NWChem. I am= not a theoretician and that is why a clear technical aspect would be reall= y great for me.

Thank you very much in advance.

With best regards,
Anup Rana

-=3D This is automatically added to each message by the mailing script =3D-= http://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubs= cribe/Unsubscribe: Job: http://www.ccl.net/jobs http://www.ccl.net/spammers.tx= t--_1BFEA483-BEDE-4B22-9F0D-828A16B0EF11_
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<html><head><meta http-equiv=3D"Content-Type" cont= ent=3D"text/html; charset=3Dutf-8"></head><body>&l= t;div><div style=3D"font-family: Calibri,sans-serif; font-size: = 11pt;">For CASSCF you can see the example in g09 website first. Sin= ce you confirmed the intermediate as biradical then a minimum active space = 2,2 is needed. Actually it's very difficult to say. Active space select= ion is not straightforward. Where is the two unpaired electron, which orbit= al they reside all this are necessary. One black box technique can be adapt= ed where all valence electrons are included in the active space. If the sys= tem is big then it would be time consuming. Sent from No= kia Lumia </div></div><div dir=3D"ltr"><hr&g= t;From: <a href=3D"ma= ilto:owner-chemistry+/-ccl.net">Rana, Anup rana[a]<= a href=3D"http://chemie.uni-siegen.de" target=3D"_blank">chemie.uni-siegen.= de</a> Sent: <= /span>03-02-2015 06:05 AM To: <a href=3D"mailto:kaushikhatua+/-yahoo.in">Hatua, Kaushik </a><br= >Subject: CCL: Help needed= for CASSCF computation either in g09 or in NWChem &l= t;br></div> Sent to CCL by: "Rana, Anup" [rana*= |*chemie.uni-sieg= en.de] Hi all, Recently I performed one rea= ction and when I did DFT computation, I found that the reaction is followin= g a stepwise path involving biradical intermediate. So far I know from lite= rature that CASSCF can treat all those multireference problems very well. I= have never done CASSCF computation and that is why I am worried about that= . It would be really nice if someone suggest me, step by step, how to do th= is computation either in g09 or in NWChem. I am not a theoretician and that= is why a clear technical aspect would be really great for me. <= ;br>Thank you very much in advance. With best regards= , Anup Rana -=3D This is au= tomatically added to each message by the mailing script =3D- <b= r &= lt;br>E-mail to subscribers: CHEMISTRY+/-ccl.net or use:    &a= mp;nbsp;  http://www.ccl.net/cgi-bin/ccl/send_ccl_message&l= t;br> E-mail to administrators: CHEMISTRY-REQUEST+/-ccl.net or use  &am= p;nbsp;    http://www.ccl.net/cgi-bin/ccl/sen= d_ccl_message <br    &a= mp;nbsp;  <br Job: http://www.ccl.net/jobs = ;Conferences: http://server.ccl.net/chemistry/announcements/c= onferences/ Search Messages: http://www.ccl.ne= t/chemistry/searchccl/index.shtml If your mail bounc= es from CCL with 5.7.1 error, check:   &nbsp= ;   <br </bod= y></html>

--001a11342f08a2490f050e445e36-- From owner-chemistry@ccl.net Wed Feb 4 13:17:00 2015 From: "Wendy A Warr wendy|a|warr.com" To: CCL Subject: CCL: Read about drug discovery, text mining, chemical info Message-Id: <-50998-150204123406-21958-9TmMKF1By5VFzWHVWrPAjw ~~ server.ccl.net> X-Original-From: "Wendy A Warr" Date: Wed, 4 Feb 2015 12:34:05 -0500 Sent to CCL by: "Wendy A Warr" [wendy*|*warr.com] Chemical Information and Computation 2014, Number Two. 248th ACS National Meeting and Exposition, San Francisco, CA, August 10-14, 2014 We are pleased to announce the publication later this week of our 44th report in this series. It covers a selection of papers, in detail, from the following technical symposia: Drug Discovery (COMP symposia on ADME/Tox, informatics and ligand-based drug design) Hunting for Hidden Treasures: Chemistry Text Mining in Patents and Other Documents Herman Skolnik Award Symposium 2014 Honoring Engelbert Zass There is also the usual news section covering people, awards, and 65 organizations. The report is over 200 pages long, in full color. Contents list and order forms at http://www.warr.com. Wendy Dr Wendy A. Warr Wendy Warr & Associates