CCL: problem of defining spin multiplicity in NWchem

 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
 >
 >