Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: Geometry optimization and spin-state energetics of a ruthenium nitrosyl complex

Mechanism Elucidation of the cis–trans Isomerization of an Azole Ruthenium–Nitrosyl Complex and Its Osmium Counterpart

(2013) Anatolie Gavriluta et al.   INORGANIC CHEMISTRY

Analytical gradients of the second-order Møller-Plesset energy using Cholesky decompositions

(2013) Jonas Boström et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Analytical energy gradients for second-order multireference perturbation theory using density fitting

(2013) Werner Győrffy et al.   JOURNAL OF CHEMICAL PHYSICS

Analytical Gradients of Hartree–Fock Exchange with Density Fitting Approximations

(2012) Jonas Boström et al.   Journal of Chemical Theory and Computation

Progress and Challenges in the Calculation of Electronic Excited States

(2011) Leticia González et al.   CHEMPHYSCHEM

RASPT2/RASSCF vs Range-Separated/Hybrid DFT Methods: Assessing the Excited States of a Ru(II)bipyridyl Complex

(2011) Daniel Escudero et al.   Journal of Chemical Theory and Computation

Multiconfiguration second-order perturbation theory approach to strong electron correlation in chemistry and photochemistry

(2011) Daniel Roca-Sanjuán et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Electronic Structure of Selected {FeNO}7Complexes in Heme and Non-Heme Architectures: A Density Functional and Multireference ab Initio Study

(2010) Mariusz Radoń et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Density fitted, local Hartree–Fock treatment of NMR chemical shifts using London atomic orbitals

(2010) Stefan Loibl et al.   MOLECULAR PHYSICS

Predicting theCis−TransDichloro Configuration of Group 15−16 Chelated Ruthenium Olefin Metathesis Complexes: A DFT and Experimental Study

(2009) Charles E. Diesendruck et al.   INORGANIC CHEMISTRY

Systematic truncation of the virtual space in multiconfigurational perturbation theory

(2009) Francesco Aquilante et al.   JOURNAL OF CHEMICAL PHYSICS

Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency

(2009) Francesco Aquilante et al.   JOURNAL OF CHEMICAL PHYSICS

Quartic-Scaling Analytical Gradient of Quasidegenerate Scaled Opposite Spin Second-Order Perturbation Corrections to Single Excitation Configuration Interaction

(2009) Young Min Rhee et al.   Journal of Chemical Theory and Computation

MOLCAS 7: The Next Generation

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

Density functional theory for transition metals and transition metal chemistry

(2009) Christopher J. Cramer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density fitting with auxiliary basis sets from Cholesky decompositions

(2009) Thomas Bondo Pedersen et al.   THEORETICAL CHEMISTRY ACCOUNTS

Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

(2008) Frank Neese et al.   CHEMICAL PHYSICS

Analytic derivatives for the Cholesky representation of the two-electron integrals

(2008) Francesco Aquilante 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

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