From owner-chemistry@ccl.net Thu Aug 20 16:23:01 2009
From: "clara song clarasong83^^^gmail.com" <owner-chemistry() server.ccl.net>
To: CCL
Subject: CCL:G: error with Nwchem
Message-Id: <-40037-090820162140-492-QFUlcUN75T8SuYkR43Hxvg() server.ccl.net>
X-Original-From: "clara  song" <clarasong83%a%gmail.com>
Date: Thu, 20 Aug 2009 16:21:36 -0400


Sent to CCL by: "clara  song" [clarasong83*gmail.com]
Hi, 

I am using Nwchem to do MP2 optimization for Nb_4 anion. The initial structure is the optimized one from Gaussian 03, and I think it is a reasonable one. However, I got the error meassge:

 driver: task_gradient failed        0
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
  current input line :
    27: task dft optimize
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 There is an error related to the specified geometry
 -----------------------------------------------------------------------

My input is the following, could anyone plz help me. Many thanks in advance.


start nb4_tddft

charge -1

geometry  
Nb        -0.000012      1.248388     -0.943921
Nb         0.000012     -1.248506     -0.944053
Nb         1.247704      0.000044      0.943949
Nb        -1.247705      0.000073      0.944026
end

basis
 Nb library  lanl2dz_ecp
end

ecp 
 Nb library  lanl2dz_ecp
end

DFT
  xc pbe0
  mult 2
end

title "UHF optimize" 

task dft optimize

title "mp2 optimize"

task mp2 optimize

title"tddft"

TDDFT
NROOTS 3
TARGET 1
END

TASK TDDFT OPTIMIZE