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Main group atoms and dimers studied with a new relativistic ANO basis set

- B. Roos, R. Lindh, P. Malmqvist, V. Veryazov, Per-Olof Widmark
- Chemistry
- 1 April 2004

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 and… Expand

Molcas: a program package for computational chemistry.

- G. Karlström, R. Lindh, +8 authors L. Seijo
- Chemistry
- 1 October 2003

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 chemical… Expand

New relativistic ANO basis sets for transition metal atoms.

- B. Roos, R. Lindh, P. Malmqvist, V. Veryazov, Per-Olof Widmark
- Chemistry, Medicine
- The journal of physical chemistry. A
- 1 July 2005

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 of… Expand

Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions

- Per-Olof Widmark, B. Persson, B. Roos
- Chemistry
- 1 September 1990

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 state… Expand

Relativistic atomic natural orbital type basis sets for the alkaline and alkaline-earth atoms applied to the ground-state potentials for the corresponding dimers

- B. Roos, V. Veryazov, Per-Olof Widmark
- Chemistry
- 1 March 2004

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 states… Expand

Conformational Properties and Apparent Dissociation-Constants of Titrating Polyelectrolytes - Monte-Carlo Simulation and Scaling Arguments

- M. Ullner, B. Jönsson, Per-Olof Widmark
- Chemistry
- 15 February 1994

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 bonds… Expand

2MOLCAS as a development platform for quantum chemistry software

- V. Veryazov, Per-Olof Widmark, L. Serrano-Andrés, R. Lindh, B. Roos
- Computer Science
- 2004

TLDR

New relativistic atomic natural orbital basis sets for lanthanide atoms with applications to the Ce diatom and LuF3.

- B. Roos, R. Lindh, P. Malmqvist, V. Veryazov, Per-Olof Widmark, A. C. Borin
- Medicine, Chemistry
- The journal of physical chemistry. A
- 18 October 2008

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 lowest… Expand

Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions

- K. Pierloot, B. Dumez, Per-Olof Widmark, Bjrn O. Roos
- Chemistry
- 1995

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

- R. Pou-Amérigo, M. Merchán, I. Nebot-Gil, Per-Olof Widmark, B. Roos
- Physics, Chemistry
- 1 September 1995

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 breaking… Expand

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