Available Programs for Modeling Spin-Forbidden Reactions

AVAILABLE PROGRAMS FOR MODELING SPIN-FORBIDDEN REACTIONS [Pg.131]

A significant amount of research has been directed toward understanding the basic principles and fundamental concepts associated with spin-forbidden reactions. Some of that body of work has been incorporated into software that is available for public use. Here we list several such programs that may be of [Pg.131]

Columbus is also a multipurpose multifunction electronic structure code, developed mainly by the Shavitt and Pitzer groups at Ohio State University. The strength of Columbus is in multireference calculations, which include MRCI and MRCC approaches. A specialized and modified program, called CIDBG, is capable of performing spin-orbit Cl using relativistic ECP. This program has been implemented for massively parallel environments. [Pg.131]

DIRAC is a relativistic quantum chemistry code for solving Dirac-Fock calculations based on a Dirac-Coulomb Hamiltonian. It is capable of [Pg.131]

MOLFDIR ° is also a relativistic quantum chemistry code for solving Dirac-Fock theory. Post-Dirac-Fock capability includes Cl and CCSD(T) and it is also adaptable to general contraction basis sets. It uses the MPI library for parallel processing. [Pg.132]

Big Chemical Encyclopedia