https://www.selleckchem.com/pr....oducts/compound-3i.h
An accurate description of electron correlation is one of the most challenging problems in quantum chemistry. The exact electron correlation can be obtained by means of full configuration interaction (FCI). A simple strategy for approximating FCI at a reduced computational cost is selected CI (SCI), which diagonalizes the Hamiltonian within only the chosen configuration space. Recovery of the contributions of the remaining configurations is possible with second-order perturbation theory. Here, we apply adaptive sampling configuratio
Kao
Komentar
Udio
