Posts Tagged ‘multi-reference solution’

How does one describe the wavefunction for the π-complex formed from PhNHOPh?

Friday, January 25th, 2013
No Gravatar

Although have dealt with the π-complex formed by protonation of PhNHOPh in several posts, there was one aspect that I had not really answered; what is the most appropriate description of its electronic nature? Here I do not so much provide an answer, as try to show how difficult getting an accurate answer might be.

(more…)