Communication: Novel quantum states of electron spins in polycarbenes from ab initio density matrix renormalization group calculations

Accelerating convergence in iterative solution for large-scale complete active space self-consistent-field calculations

(2009) Takeshi Yanai et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

High-performance ab initio density matrix renormalization group method: Applicability to large-scale multireference problems for metal compounds

(2009) Yuki Kurashige et al.   JOURNAL OF CHEMICAL PHYSICS

MOLCAS 7: The Next Generation

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

Density matrix renormalization group calculations on relative energies of transition metal complexes and clusters

(2008) Konrad H. Marti et al.   JOURNAL OF CHEMICAL PHYSICS

Obtaining the two-body density matrix in the density matrix renormalization group method

(2008) Dominika Zgid et al.   JOURNAL OF CHEMICAL PHYSICS

Orbital optimization in the density matrix renormalization group, with applications to polyenes and β-carotene

(2008) Debashree Ghosh et al.   JOURNAL OF CHEMICAL PHYSICS

The density matrix renormalization group self-consistent field method: Orbital optimization with the density matrix renormalization group method in the active space

(2008) Dominika Zgid 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

Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of CoIII(diiminato)(NPh)

(2008) Francesco Aquilante et al.   Journal of Chemical Theory and Computation

Density matrix renormalisation group Lagrangians

(2008) Garnet Kin-Lic Chan   PHYSICAL CHEMISTRY CHEMICAL PHYSICS