Problem in getting exchange energy of transition metals.
Clicked A Few Times
3:37:24 AM PST - Tue, Jan 24th 2017
Hi,

 I tried to calculate exchange energy of transition element Titanium(Ti). I took the input file in the following form


START Ti
TITLE "TITANIUM"

GEOMETRY

 Ti 0 0 0

 END
BASIS SPHERICAL
 Ti LIBRARY 6-31G

END
DFT
XC becke88
MULT 3
END
scf; thresh 1e-10; end
TASK DFT energy

I am getting an error in the following form-

0:dft energy failed: Received an Error in Communication.


I don't understand what my mistake is please help me.

Forum Regular
7:29:12 AM PST - Tue, Jan 24th 2017
Your SCF did not converge within the maximum number of iterations that was specified, in this case that would be the default of 30. Use the maxiter keyword in your DFT input to increase the maximum number of iterations (http://nwchemgit.github.io/index.php/Release66:Density_Functional_Theory_for_Molecules#ITERA...).

Also, if you want to tighten the SCF convergence threshold when doing a DFT calculation, use the convergence keyword in the DFT input (http://nwchemgit.github.io/index.php/Release66:Density_Functional_Theory_for_Molecules#CONVE...).

Clicked A Few Times
10:32:59 AM PST - Tue, Jan 24th 2017
Thank you for your help and it solves my problem.


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