Hedegård, Erik D.3; Jensen, H. J. A.3; Kongsted, J.3
1 Department of Physics, Chemistry and Pharmacy, Faculty of Science, SDU2 SDU eScience Centre, Department of Mathematics and Computer Science (IMADA), Faculty of Science, SDU3 Department of Physics, Chemistry and Pharmacy, Faculty of Science, SDU
This perspective gives a brief overview of recent developments within the polarizable embedding (PE) method - a multiscale approach developed over the last years. In particular, we are concerned with a recent coupling of the PE method to a multiconfiguration self-consistent field (MCSCF) code. Current applications and target systems are outlined, and methods to incorporate dynamical correlation are discussed. With respect to dynamical correlation, the focus is on perturbative treatments as well as a range-separated multiconfigurational hybrid between MCSCF and density functional theory (MC-srDFT). A short discussion of CAS active spaces is also given. A few sample results using a retinal chromophore surrounded by a protein environment illustrate both the importance of the choice of active space and the importance of dynamical correlation. (C) 2014 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry, 2014, Vol 114, Issue 17, p. 1102-1107