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Main group atoms and dimers studied with a new relativistic ANO basis set
New basis sets of the atomic natural orbital (ANO) type have been developed for the main group and rare gas atoms. The ANO's have been obtained from the average density matrix of the ground andExpand
Molcas: a program package for computational chemistry.
The program system MOLCAS is a package for calculations of electronic and structural properties of molecular systems in gas, liquid, or solid phase. It contains a number of modern quantum chemicalExpand
New relativistic ANO basis sets for transition metal atoms.
New basis sets of the atomic natural orbital (ANO) type have been developed for the first, second, and third row transition metal atoms. The ANOs have been obtained from the average density matrix ofExpand
Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions
SummaryGenerally contracted basis sets for second row atoms have been constructed using the Atomic Natural Orbital (ANO) approach, with modifications for allowing symmetry breaking and stateExpand
Relativistic atomic natural orbital type basis sets for the alkaline and alkaline-earth atoms applied to the ground-state potentials for the corresponding dimers
Abstract.New basis sets of the atomic natural orbital (ANO) type have been developed for the atoms Li–Fr and Be–Ra. The ANOs have been obtained from the average density matrix of the ground statesExpand
Conformational Properties and Apparent Dissociation-Constants of Titrating Polyelectrolytes - Monte-Carlo Simulation and Scaling Arguments
Titrating polyelectrolytes with up to 2000 monomers are studied by Monte Carlo simulations. The polyelectrolyte, regarded to be a polyacid in a salt‐free solution, is modelled with harmonic bondsExpand
2MOLCAS as a development platform for quantum chemistry software
TLDR
This work presents the quantum chemistry package MOLCAS, with emphasis on its usefulness as a platform for developing new quantum chemical codes, and the reader is assumed to be familiar with such a process. Expand
New relativistic atomic natural orbital basis sets for lanthanide atoms with applications to the Ce diatom and LuF3.
New basis sets of the atomic natural orbital (ANO) type have been developed for the lanthanide atoms La-Lu. The ANOs have been obtained from the average density matrix of the ground and lowestExpand
Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions
SummaryGenerally contracted Basis sets for the atoms H-Kr have been constructed using the atomic natural orbital (ANO) approach, with modifications for allowing symmetry breaking and state averaging.Expand
Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions
Generally contracted basis sets for the first row transition metal atoms Sc-Zn have been constructed using the atomic natural orbital (ANO) approach, with modifications for allowing symmetry breakingExpand
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