Spin contamination is a major problem in computational chemistry science. It rises from the basic method how to calculate the existance of un-paired electrones. I found a good review about basic explanation of spin contamination, written by David Young and available online in http://www.ccl.net/cca/documents/dyoung/topics-orig/spin_cont.html Read the rest of this entry »
Spin contamination
June 21, 2007 at 12:40 pm (Computational chemistry, Gaussian, Physical chemistry)
