Physical Chemistry Chemical Physics · 2001 · 431 citations · 42 references
Natural SciencesChemistryPhysicsComputational ChemistryMolecular PhysicsQuantum ChemistryAb Initio MethodsComputational Quantum ChemistryDensity Functional TheoryElectronic StructureMolecular Orbital TheoryMultireference MethodsAb Initio CalculationsAb Initio Molecular CalculationsDensity MatrixExcited Electronic StatesExcited State CalculationsExcited StatesLinear Response TheoryMultireference Density Functional Theory
Development of several new computational approaches within the framework of multi-reference ab initio molecular electronic structure methodology and their implementation in the COLUMBUS program system are reported. These new features are: calculation of the analytical MR-CI gradient for excited states based on state-averaged MCSCF orbitals, the extension of the MR-ACPF/AQCC methods to excited states in the framework of linear-response theory, spin–orbit CI for molecules containing heavy atoms and the development of a massively-parallel code for the computation of the one- and two-particle density matrix elements. Illustrative examples are given for each of these cases.
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