| 2:26:13 AM PDT - Tue, May 12th 2015 |
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Hello Jarvist
Many thanks for the reply. Sorry for the delay as I had almost given up as I received no reply for quite some time. I am considering your suggestion but I want to make a point here. The input I gave here is through what I understood from a paper published in JCP in 2006. Rudra et al. at MIT. They have mentioned the use of Ahlrichs basis set as it is large and its combination with DFT has been shown to reliably approximate the complete basis set limit for exchange couplings. Here is the link: http://scitation.aip.org/content/aip/journal/jcp/124/2/10.1063/1.2145878 please go through it.
And regarding the second line of your reply, I did not understand it completely. Please elaborate it in the light of the paper. And yeah, I just realised my multiplicity might be wrong too, should be 3 instead of 1 for Cu.
Thanks again,
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