Abstract
AbstractA large set of correlation energy functionals has been applied, in a post‐SCF procedure, to incorporate the correlation energy of several excited atomic states using MCSCF wave functions. The results show that the application of standard density functionals does not consider the double count of the correlation energy obtained by the MCSCF wave function. However, the use of some dependence on the two‐body density matrix improves the results, with a partial account of this correlation energy balance. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2003
Full Text 
Sign-in/Register to access full text options
Sign-in/Register to access full text options 
Paper version not known
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
