Hi,
I have been trying to do intial geometry optimization using Hartree Fork. But i am getting following error:-
scf_gradient: scf energy failed 0
scf_gradient: scf energy failed 0
My input file is as below:-
echo
start molecule
title "Title"
charge 0
geometry units angstroms print xyz autosym
C 0.07866 0.40142 -0.82732
C -0.60818 1.61063 -0.19064
C 1.24006 0.39967 -0.52411
C 2.18721 1.22161 0.21145
C 4.36093 0.59709 -0.81391
C 3.63280 1.36103 -0.04907
C 5.85123 0.67804 -1.14040
C 6.36058 1.60327 -0.56986
C -0.21625 2.55446 0.61753
C -0.64573 3.89660 0.56984
C 1.29627 2.51292 0.79959
C 2.12037 3.68559 0.15598
C 4.36286 2.52889 0.67172
C 3.61084 3.79070 0.35810
C 5.91006 2.62676 0.32901
C 6.37305 3.97059 0.38887
C -0.16779 5.10116 0.48344
C -1.07619 6.28431 0.36200
C 1.25810 5.09661 0.03307
C 2.21933 6.17891 0.17708
C 4.35245 5.05281 -0.17047
C 3.41931 6.14721 0.13814
C 5.79802 5.14018 0.33257
C 6.70052 6.35387 0.29410
O 4.38857 4.89709 -1.60159
H 4.74714 5.73328 -1.95382
O 1.59576 4.21602 -1.06928
O 4.30789 2.39250 2.09226
H 3.96236 1.50612 2.30007
O 1.84117 1.45787 1.58335
end
basis
* library 6-311++G** file /nodes/c3-7-1/nwchem-6.1.1-src/src/basis/libraries/
end
task scf optimize
Kindly let me know what needs to be done to fix the issue.
Thanks
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