From owner-chemistry@ccl.net Thu Aug 20 13:52:00 2009
From: "clara song clarasong83!=!gmail.com" <owner-chemistry[a]server.ccl.net>
To: CCL
Subject: CCL: problem of defining spin multiplicity in NWchem
Message-Id: <-40036-090820134536-11167-9ah6FTAGxNhUASNuchiZYQ[a]server.ccl.net>
X-Original-From: "clara  song" <clarasong83[A]gmail.com>
Date: Thu, 20 Aug 2009 13:45:33 -0400


Sent to CCL by: "clara  song" [clarasong83{}gmail.com]
plz help
thanks

> "clara song clarasong83-$-gmail.com"  wrote:
> 
> Sent to CCL by: "clara  song" [clarasong83() gmail.com]
> Hi, I am a new user to Nwchem. When I tried to calculated excited states by suing tddft for Nb_9 (doublet state), I experienced problem when defining the spin multi, the following is my input file, and I do not know where I should put the word "doublet", if I insert it after MP2, it gave me error, and if I do not specify, there is the default value: multi=1 in my output, which conflicts with number of electron. 
> 
> I know if I use DFT i.e. b3lyp, I can define by MULT=2, I just wonder how can I do that within MP2(UMP2)? Please give your advice. Thank you very much.
> 
>  start nb9lowest_mp2_tddft
> title "nb9lowest_mp2_tddft"
> geometry  
> Nb        -1.448794     -0.453923     -1.535258
> Nb         1.115437     -0.937601      1.610466
> Nb         0.176599      1.493887     -1.555186
> Nb        -0.486721     -2.387848     -0.135716
> Nb         0.374053      1.612074      1.405017
> Nb        -1.458063     -0.679815      1.443668
> Nb        -1.858453      1.516153      0.182833
> Nb         2.251542      0.921053     -0.095359
> Nb         1.333402     -1.084980     -1.323466
> end
> basis
>  Nb library  lanl2dz_ecp
> end
> ecp 
>  Nb library  lanl2dz_ecp
> end
> 
> UMP2
>   freeze core
> end
> 
> TDDFT
> NROOTS 3
> TARGET 1
> END
> 
> TASK TDDFT OPTIMIZE
> 
>