Question about flipping of molecular orbital coefficients in DFT.


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3:11:06 AM PDT - Thu, Apr 10th 2014
Dear Huub,

Thanks very much for your quick reply!

I am using the MOs and CI vectors to calculate the Coulomb integral between molecules A and B. But the result changed for each independent calculation. So, I am debugging the codes, and find that the MOs and CI vectors coefficients will change a little each time.

You are right, the difference of MOs between different calculation is too small. But the problem is from the rest part of the codes.

Thanks for your kind help!

Ying-Li