Leon Freitag
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View article: Simplified State Interaction for Matrix Product State Wave Functions
Simplified State Interaction for Matrix Product State Wave Functions Open
We present an approximation to the state-interaction approach for matrix product state (MPS) wave functions (MPSSI) in a nonorthogonal molecular orbital basis, first presented by Knecht et al. [J. Chem. Theory Comput., 2016, 28, 5881], tha…
View article: A Density Matrix Renormalization Group Study of the Low‐Lying Excited States of a Molybdenum Carbonyl‐Nitrosyl Complex
A Density Matrix Renormalization Group Study of the Low‐Lying Excited States of a Molybdenum Carbonyl‐Nitrosyl Complex Open
A density matrix renormalization group‐self consistent field (DMRG‐SCF) study has been carried out to calculate the low‐lying excited states of CpMo(CO) 2 NO, a molybdenum complex containing NO and CO ligands. In order to automatically sel…
View article: A Simplified State Interaction for Matrix Product State Wave Functions
A Simplified State Interaction for Matrix Product State Wave Functions Open
We present an approximation to the state-interaction approach for matrix product state (MPS) wave functions (MPSSI) in a non-orthogonal molecular orbital basis, first presented by Knecht et al. [J. Chem. Theory Comput., 2016, 28, 5881], th…
View article: A Simplified State Interaction for Matrix Product State Wave Functions
A Simplified State Interaction for Matrix Product State Wave Functions Open
We present an approximation to the state-interaction approach for matrix product state (MPS) wave functions (MPSSI) in a non-orthogonal molecular orbital basis, first presented by Knecht et al. [J. Chem. Theory Comput., 2016, 28, 5881], th…
View article: The Role of Triplet States in the Photodissociation of a Platinum Azide Complex by a Density Matrix Renormalization Group Method
The Role of Triplet States in the Photodissociation of a Platinum Azide Complex by a Density Matrix Renormalization Group Method Open
Platinum azide complexes are appealing anticancer photochemotherapy drug candidates because they release cytotoxic azide radicals upon light irradiation. Here we present a density matrix renormalization group self-consistent field (DMRG-SC…
View article: Tailored coupled cluster theory in varying correlation regimes
Tailored coupled cluster theory in varying correlation regimes Open
The tailored coupled cluster (TCC) approach is a promising ansatz that preserves the simplicity of single-reference coupled cluster theory while incorporating a multi-reference wave function through amplitudes obtained from a preceding mul…
View article: Chemical insights into the electronic structure of Fe( <scp>II</scp> ) porphyrin using <scp>FCIQMC</scp> , <scp>DMRG</scp> , and generalized active spaces
Chemical insights into the electronic structure of Fe( <span>II</span> ) porphyrin using <span>FCIQMC</span> , <span>DMRG</span> , and generalized active spaces Open
Stochastic‐CASSCF and DMRG procedures have been utilized to quantify the role of the electron‐correlation mechanisms that, in an Fe‐porphyrin model system, are responsible for the differential stabilization of the 3 E g over the 5 A 1 g st…
View article: Chemical insights into the electronic structure of Fe(II) porphyrin using FCIQMC, DMRG, and generalized active spaces
Chemical insights into the electronic structure of Fe(II) porphyrin using FCIQMC, DMRG, and generalized active spaces Open
Stochastic-CASSCF and DMRG procedures have been utilized to quantify the role of the electron correlation mechanisms that in a Fe-porphyrin model system are responsible for the differential stabilization of the triplet over the quintet sta…
View article: Modern quantum chemistry with [Open]Molcas
Modern quantum chemistry with [Open]Molcas Open
MOLCAS/OpenMolcas is an ab initio electronic structure program providing a large set of computational methods from Hartree–Fock and density functional theory to various implementations of multiconfigurational theory. This article provides …
View article: Chemical insights into the electronic structure of Fe(II) porphyrin using FCIQMC, DMRG, and generalized active spaces
Chemical insights into the electronic structure of Fe(II) porphyrin using FCIQMC, DMRG, and generalized active spaces Open
Stochastic-CASSCF and DMRG procedures have been utilized to quantify the role of the electron correlation mechanisms that in a Fe-porphyrin model system are responsible for the differential stabilization of the triplet over the quintet sta…
View article: Chemical insights into the electronic structure of Fe(II) porphyrin using FCIQMC, DMRG, and generalized active spaces
Chemical insights into the electronic structure of Fe(II) porphyrin using FCIQMC, DMRG, and generalized active spaces Open
Stochastic-CASSCF and DMRG procedures have been utilized to quantify the role of the electron correlation mechanisms that in a Fe-porphyrin model system are responsible for the differential stabilization of the triplet over the quintet sta…
View article: Approximate Analytical Gradients and Nonadiabatic Couplings for the State-Average Density Matrix Renormalization Group Self-Consistent-Field Method
Approximate Analytical Gradients and Nonadiabatic Couplings for the State-Average Density Matrix Renormalization Group Self-Consistent-Field Method Open
We present an approximate scheme for analytical gradients and nonadiabatic couplings for calculating state-average density matrix renormalization group self-consistent-field wave function. Our formalism follows closely the state-average co…
View article: OpenMolcas: From Source Code to Insight
OpenMolcas: From Source Code to Insight Open
In this Article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already includes a large number of new developments realized during the transition from the com…
View article: OpenMolcas: From Source Code to Insight
OpenMolcas: From Source Code to Insight Open
In this article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already includes a large number of new developments realized during the transition from the com…
View article: OpenMolcas: From Source Code to Insight
OpenMolcas: From Source Code to Insight Open
In this article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already includes a large number of new developments realized during the transition from the com…
View article: OpenMolcas: From Source Code to Insight
OpenMolcas: From Source Code to Insight Open
In this article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already includes a large number of new developments realized during the transition from the com…
View article: Shedding Light on the Nature of Photoinduced States Formed in a Hydrogen-Generating Supramolecular RuPt Photocatalyst by Ultrafast Spectroscopy
Shedding Light on the Nature of Photoinduced States Formed in a Hydrogen-Generating Supramolecular RuPt Photocatalyst by Ultrafast Spectroscopy Open
Photoinduced electronic and structural changes of a hydrogen-generating supramolecular RuPt photocatalyst are studied by a combination of time-resolved photoluminescence, optical transient absorption, and X-ray absorption spectroscopy. Thi…
View article: Calculation of Ligand Dissociation Energies in Large Transition-Metal Complexes
Calculation of Ligand Dissociation Energies in Large Transition-Metal Complexes Open
The accurate calculation of ligand dissociation (or equivalently, ligand binding) energies is crucial for computational coordination chemistry. Despite its importance, obtaining accurate ab initio reference data is difficult, and density-f…
View article: Structure and dynamics of the radical cation of ethane arising from the Jahn–Teller and pseudo-Jahn–Teller effects
Structure and dynamics of the radical cation of ethane arising from the Jahn–Teller and pseudo-Jahn–Teller effects Open
High-resolution photoelectron spectroscopy has been used to characterize the structure and dynamics of the ethane radical cation (C2H6+).
View article: Assessing Excited State Energy Gaps with Time-Dependent Density Functional Theory on Ru(II) Complexes
Assessing Excited State Energy Gaps with Time-Dependent Density Functional Theory on Ru(II) Complexes Open
A set of density functionals coming from different rungs on Jacob's ladder is employed to evaluate the electronic excited states of three Ru(II) complexes. While most studies on the performance of density functionals compare the vertical e…
View article: Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group
Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group Open
We present a second-order N-electron valence state perturbation theory (NEVPT2) based on a density matrix renormalization group (DMRG) reference wave function that exploits a Cholesky decomposition of the two-electron repulsion integrals (…
View article: Peripheral ligands as electron storage reservoirs and their role in enhancement of photocatalytic hydrogen generation
Peripheral ligands as electron storage reservoirs and their role in enhancement of photocatalytic hydrogen generation Open
The contrasting early-time photodynamics of two related Ru/Pt photocatalysts are reported.
View article: CCDC 1406822: Experimental Crystal Structure Determination
CCDC 1406822: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1406821: Experimental Crystal Structure Determination
CCDC 1406821: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1406825: Experimental Crystal Structure Determination
CCDC 1406825: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1406824: Experimental Crystal Structure Determination
CCDC 1406824: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1406823: Experimental Crystal Structure Determination
CCDC 1406823: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1406820: Experimental Crystal Structure Determination
CCDC 1406820: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1406826: Experimental Crystal Structure Determination
CCDC 1406826: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Correction: Orbital entanglement and CASSCF analysis of the Ru–NO bond in a Ruthenium nitrosyl complex
Correction: Orbital entanglement and CASSCF analysis of the Ru–NO bond in a Ruthenium nitrosyl complex Open
Correction for ‘Orbital entanglement and CASSCF analysis of the Ru–NO bond in a Ruthenium nitrosyl complex’ by Leon Freitag et al., Phys. Chem. Chem. Phys., 2015, DOI: 10.1039/c4cp05278a.