The generalized active space concept in multiconfigurational self-consistent field methods

Strong correlation treated via effective hamiltonians and perturbation theory

(2011) Giovanni Li Manni et al.   JOURNAL OF CHEMICAL PHYSICS

On the Analysis of the Cr−Cr Multiple Bond in Several Classes of Dichromium Compounds

(2010) G. La Macchia et al.   INORGANIC CHEMISTRY

Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study

(2010) Vicenta Sauri et al.   Journal of Chemical Theory and Computation

Generating CuII-Oxyl/CuIII-Oxo Species from CuI-α-Ketocarboxylate Complexes and O2: In Silico Studies on Ligand Effects and CH-Activation Reactivity

(2009) Stefan M. Huber et al.   CHEMISTRY-A EUROPEAN JOURNAL

MOLCAS 7: The Next Generation

(2009) Francesco Aquilante et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Second-order perturbation theory with complete and restricted active space reference functions applied to oligomeric unsaturated hydrocarbons

(2009) Abdul Rehaman Moughal Shahi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A priori identification of configurational deadwood

(2008) Laimutis Bytautas et al.   CHEMICAL PHYSICS

The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems

(2008) Per Åke Malmqvist et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate ab initio density fitting for multiconfigurational self-consistent field methods

(2008) Francesco Aquilante et al.   JOURNAL OF CHEMICAL PHYSICS

Binding of CO, NO, and O2to Heme by Density Functional and Multireference ab Initio Calculations

(2008) Mariusz Radoń et al.   JOURNAL OF PHYSICAL CHEMISTRY A

New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF3

(2008) Björn O. Roos et al.   JOURNAL OF PHYSICAL CHEMISTRY A