Related references
Note: Only part of the references are listed.Derivation of spin-orbit couplings in collinear linear-response TDDFT: A rigorous formulation
Felipe Franco de Carvalho et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Non-adiabatic and intersystem crossing dynamics in SO2. II. The role of triplet states in the bound state dynamics studied by surface-hopping simulations
Sebastian Mai et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Competing ultrafast intersystem crossing and internal conversion: a time resolved picture for the deactivation of 6-thioguanine
Lara Martinez-Fernandez et al.
CHEMICAL SCIENCE (2014)
Singlet and Triplet Excited-State Dynamics Study of the Keto and Enol Tautomers of Cytosine
Sebastian Mai et al.
CHEMPHYSCHEM (2013)
A fully variational spin-orbit coupled complete active space self-consistent field approach: Application to electron paramagnetic resonance g-tensors
Dmitry Ganyushin et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Excited-State Dynamics in Nitro-Naphthalene Derivatives: Intersystem Crossing to the Triplet Manifold in Hundreds of Femtoseconds
R. Aaron Vogt et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2013)
Invited review: Relativistic wave-function based electron correlation methods
Timo Fleig
CHEMICAL PHYSICS (2012)
Relativistic Pseudopotentials: Their Development and Scope of Applications
Michael Dolg et al.
CHEMICAL REVIEWS (2012)
Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications
Peter G. Szalay et al.
CHEMICAL REVIEWS (2012)
The Douglas-Kroll-Hess Approach
Takahito Nakajima et al.
CHEMICAL REVIEWS (2012)
Quantum dynamics study of the competing ultrafast intersystem crossing and internal conversion in the channel 3 region of benzene
T. J. Penfold et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Femtosecond Intersystem Crossing in the DNA Nucleobase Cytosine
Martin Richter et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2012)
Spin-orbit coupling and intersystem crossing in molecules
Christel M. Marian
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
The ORCA program system
Frank Neese
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings
Martin Richter et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
COLUMBUS-a program system for advanced multireference theory calculations
Hans Lischka et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2011)
Large-scale parallel configuration interaction. II. Two- and four-component double-group general active space implementation with application to BiH
Stefan Knecht et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Software News and Update MOLCAS 7: The Next Generation
Francesco Aquilante et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2010)
Competing ultrafast intersystem crossing and internal conversion in the channel 3 region of benzene
R. S. Minns et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
Large-Scale Parallel Uncontracted Multireference-Averaged Quadratic Coupled Cluster: The Ground State of the Chromium Dimer Revisited
Thomas Mueller
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Four-Component Relativistic Coupled Cluster and Configuration Interaction Calculations on the Ground and Excited States of the RbYb Molecule
Lasse Kragh Sorensen et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
A direct relativistic four-component multiconfiguration self-consistent-field method for molecules
Jorn Thyssen et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Environmental photochemistry of Nitro-PAHs:: Direct observation of ultrafast intersystem crossing in 1-nitropyrene
Carlos E. Crespo-Hernandez et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Self-consistent treatment of spin-orbit interactions with efficient Hartree-Fock and density functional methods
Markus K. Armbruster et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
Relativistic two-component formulation of time-dependent current-density functional theory: Application to the linear response of solids
P. Romaniello et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
A relativistic 4-component general-order multi-reference coupled cluster method: initial implementation and application to HBr
Timo Fleig et al.
THEORETICAL CHEMISTRY ACCOUNTS (2007)
Advanced aspects of ab initio theoretical optical spectroscopy of transition metal complexes: Multiplets, spin-orbit coupling and resonance Raman intensities
Frank Neese et al.
COORDINATION CHEMISTRY REVIEWS (2007)
Douglas-Kroll-Hess Theory: a relativistic electrons-only theory for chemistry
Markus Reiher
THEORETICAL CHEMISTRY ACCOUNTS (2006)
SPOCK.CI: A multireference spin-orbit configuration interaction method for large molecules
M Kleinschmidt et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
A simplified relativistic time-dependent density-functional theory formalism for the calculations of excitation energies including spin-orbit coupling effect
F Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Ultrafast excited-state dynamics in nucleic acids
CE Crespo-Hernández et al.
CHEMICAL REVIEWS (2004)
Relativistic quantum chemistry:: the multiconfigurational approach
BO Roos et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2004)
The generalized Douglas-Kroll transformation
A Wolf et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Four-component relativistic Kohn-Sham theory
T Saue et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2002)
The restricted active space (RAS) state interaction approach with spin-orbit coupling
PÅ Malmqvist et al.
CHEMICAL PHYSICS LETTERS (2002)
Spin-orbit coupling and conical intersections in molecules with an odd number of electrons. III. A perturbative determination of the electronic energies, derivative couplings and a rigorous diabatic representation near a conical intersection
S Matsika et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
On the effects of spin-orbit coupling on conical intersection seams in molecules with an odd number of electrons. II. Characterizing the local topography of the seam
S Matsika et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
On the effects of spin-orbit coupling on conical intersection seams in molecules with an odd number of electrons. I. Locating the seam
S Matsika et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
The generalized active space concept for the relativistic treatment of electron correlation. I. Kramers-restricted two-component configuration interaction
T Fleig et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
High-level multireference methods in the quantum-chemistry program system COLUMBUS: Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin-orbit CI and parallel CI density
H Lischka et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2001)
Spin-orbit matrix elements for internally contracted multireference configuration interaction wavefunctions
A Berning et al.
MOLECULAR PHYSICS (2000)
A two-step uncontracted determinantal effective Hamiltonian-based SO-CI method
V Vallet et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Excitation energies and transition moments by the multireference averaged quadratic coupled cluster (MR-AQCC) method
PG Szalay et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2000)
Spin-orbit coupling constants from coupled-cluster response theory
O Christiansen et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2000)
Share Paper
