ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
A new method for correlated electronic structure calculations that makes explicit reference to valence electrons only is presented for atomic and molecular processes in which the core electrons remain inert. The method is based on constructing a valence Hamiltonian that includes a one-electron effective potential for the core–valence interactions. It exactly reproduces all properties (wave functions, energies, etc.) of an all electron calculation with frozen core wave functions with same bases. It has no adjustable parameters, and no restrictions on the choice of basis sets. It yields considerable savings of computer time and space over the corresponding all electron calculations. Self-consistent field (SCF) and complete active space multiconfiguration self-consistent field (CAS-MCSCF) test calculations on ground states of F, F−, and S are presented.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.461441
