3 papers
physics.chem-ph2010
The multi-state CASPT2 spin-orbit method
Zoila Barandiaran, Luis Seijo
We propose the multi-state complete-active-space second-order perturbation theory spin-orbit method (MS-CASPT2-SO) for electronic structure calculations. It is a two-step spin-orbi…
cond-mat.mtrl-sci2005
Prediction of pressure-induced red shift of f->d(t2g) excitations in Cs2NaYCl6:Ce(3+) and its connection with bond length shortening
Fernando Ruiperez, Luis Seijo, Zoila Barandiaran
Quantum chemical calculations including embedding, scalar relativistic, and dynamic electron correlation effects on Cs2NaYCl6:(CeCl6)3- embedded clusters predict: (i) red shifts of…
cond-mat.mtrl-sci2004
Parallel, linear-scaling building-block and embedding method based on localized orbitals and orbital-specific basis sets
Luis Seijo, Zoila Barandiaran
We present a new linear scaling method for the energy minimization step of semiempirical and first-principles Hartree-Fock and Kohn-Sham calculations. It is based on the self-consi…