CCL:G: error with Nwchem
- From: "clara song" <clarasong83%a%gmail.com>
- Subject: CCL:G: error with Nwchem
- 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