Pages that link to "Q46485746"
Jump to navigation
Jump to search
The following pages link to Accurate ab initio density fitting for multiconfigurational self-consistent field methods (Q46485746):
Displaying 31 items.
- Quantum chemical modeling of rhodopsin mutants displaying switchable colors (Q31064541) (← links)
- Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability (Q36367823) (← links)
- Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group (Q37646323) (← links)
- Strong correlation treated via effective hamiltonians and perturbation theory (Q39790596) (← links)
- Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex (Q41230962) (← links)
- Ab initio carbon capture in open-site metal-organic frameworks (Q42669260) (← links)
- Magnetic properties of paddlewheels and trinuclear clusters with exposed metal sites. (Q44220506) (← links)
- An atomic orbital-based formulation of the complete active space self-consistent field method on graphical processing units. (Q44565406) (← links)
- Zero-field splitting in nickel(II) complexes: a comparison of DFT and multi-configurational wavefunction calculations. (Q45954954) (← links)
- Analytic first derivatives of floating occupation molecular orbital-complete active space configuration interaction on graphical processing units. (Q46154338) (← links)
- Synthesis, structure and bonding of actinide disulphide dications in the gas phase. (Q46386029) (← links)
- Electronic structure of the two isomers of the anionic form of p-coumaric acid chromophore (Q46436420) (← links)
- The perfect quadruples model for electron correlation in a valence active space (Q46503973) (← links)
- A full-pivoting algorithm for the Cholesky decomposition of two-electron repulsion and spin-orbit coupling integrals (Q47674976) (← links)
- Heterometallic Zn3 Ln3 Ensembles Containing (μ6 -CO3 ) Ligand and Triangular Disposition of Ln3+ ions: Analysis of Single-Molecule Toroic (SMT) and Single-Molecule Magnet (SMM) Behavior. (Q48097144) (← links)
- A CASSCF/CASPT2 investigation on electron detachments from ScSi n- (n = 4-6) clusters. (Q48322321) (← links)
- Analytical gradients of the state-average complete active space self-consistent field method with density fitting (Q50872830) (← links)
- Parallelization of a multiconfigurational perturbation theory (Q50897223) (← links)
- Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: geometry optimization and spin-state energetics of a ruthenium nitrosyl complex (Q51088819) (← links)
- Analytical energy gradients for second-order multireference perturbation theory using density fitting (Q51242405) (← links)
- The application of cholesky decomposition in valence bond calculation (Q51268478) (← links)
- An integral-factorized implementation of the driven similarity renormalization group second-order multireference perturbation theory (Q51571229) (← links)
- Communication: An efficient approach to compute state-specific nuclear gradients for a generic state-averaged multi-configuration self consistent field wavefunction (Q51574710) (← links)
- A Mn(iii) single ion magnet with tridentate Schiff-base ligands. (Q52989125) (← links)
- The effect of approximating some molecular integrals in coupled-cluster calculations: fundamental frequencies and rovibrational spectroscopic constants for isotopologues of cyclopropenylidene (Q53586554) (← links)
- Quantum chemical characterization of the mechanism of an iron-based water oxidation catalyst (Q57250439) (← links)
- How accurate are electronic structure methods for actinoid chemistry? (Q57402033) (← links)
- Correlated wavefunction methods in bioinorganic chemistry (Q58009809) (← links)
- Understanding the Structure and Formation of Uranyl Peroxide Nanoclusters by Quantum Chemical Calculations (Q59464272) (← links)
- Exploring the dual functionality of an ytterbium complex for luminescence thermometry and slow magnetic relaxation (Q92485885) (← links)
- Reversible electron transfer in organolanthanide chemistry (Q92970383) (← links)