Per-Olof Widmark

发表

Molcas: a program package for computational chemistry.

B. Roos, P. Malmqvist, R. Lindh, 2003 .

Singlet and triplet potential surfaces for the nickel-ethylene [Ni(C2H4)] complex. A CASSCF-CI study

Per-Olof Widmark, P. Siegbahn, B. Roos, 1985 .

THE CR2 POTENTIAL ENERGY CURVE STUDIED WITH MULTICONFIGURATIONAL SECOND-ORDER PERTURBATION THEORY

K. Andersson, P. Malmqvist, Per-Olof Widmark, 1994 .

The ANO-R Basis Set.

V. Veryazov, Per-Olof Widmark, J. Zobel, 2019, Journal of chemical theory and computation.

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

B. Roos, Per-Olof Widmark, B. Dumez, 1990 .

The ammonia dimer equilibrium dissociation energy: convergence to the basis set limit at the correlated level

Jonna C. Stålring, R. Lindh, M. Schütz, 2002 .

MOLCAS: A general purpose quantum chemistry program system for correlated wavefunctions

Roland Lindh, Markus P. Fülscher, Per-Olof Widmark, 1994 .

A CASSCF study of the potential curves for the X 1 Sigma + , B 1 Sigma + , and A 1 Π states of the BH molecule

B. Roos, Per-Olof Widmark, M. Jaszuński, 1981 .

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, 2004 .

Theoretical study of the unusual potential energy curve of the A 1Σ+ state of AgH

K. Hirao, Per-Olof Widmark, H. Witek, 2002 .

New relativistic ANO basis sets for transition metal atoms.

Roland Lindh, Valera Veryazov, Per-Olof Widmark, 2005, The journal of physical chemistry. A.

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

Roland Lindh, Valera Veryazov, Per-Olof Widmark, 2004 .

A quantum chemical study of the quintuple bond between two chromium centers in [PhCrCrPh]: trans-bent versus linear geometry.

B. Roos, Per-Olof Widmark, P. Power, 2006, Angewandte Chemie.

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

Per-Olof Widmark, Björn O. Roos, B. Roos, 1990 .

OpenMolcas: From source code to insight.

Sebastian Mai, Philipp Marquetand, Donald G Truhlar, 2019, Journal of chemical theory and computation.

New relativistic ANO basis sets for actinide atoms

B. Roos, P. Malmqvist, R. Lindh, 2005 .

The ground state and electronic spectrum of CUO: a mystery.

Per-Olof Widmark, Laura Gagliardi, B. Roos, 2003, Faraday discussions.

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

Roland Lindh, Valera Veryazov, Per-Olof Widmark, 2008, The journal of physical chemistry. A.

A CASSCF and CCI study of the potential surfaces of Ni(C2H2) and Pd(C2H2)

B. Roos, Per-Olof Widmark, G. Sexton, 1986 .

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

Manuela Merchán, Per-Olof Widmark, Björn O. Roos, 1995 .

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

Per-Olof Widmark, B. Jönsson, M. Ullner, 1994 .

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

B. Roos, P. Malmqvist, Per-Olof Widmark, 1990 .

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

Per-Olof Widmark, Birgit Dumez, Per-Olof Widmark, 1995 .

Basis set representation of the electron density at an atomic nucleus.

Roland Lindh, Markus Reiher, Per-Olof Widmark, 2010, The Journal of chemical physics.

Uncontracted basis sets for ab initio calculations of muonic atoms and molecules

Roland Lindh, Per-Olof Widmark, Mihkel Ugandi, 2018, International Journal of Quantum Chemistry.

2MOLCAS as a development platform for quantum chemistry software

Roland Lindh, Valera Veryazov, Per-Olof Widmark, 2004 .

A CASSCF and CCI study of the formation of the Ni2(C2H4) complex

B. Roos, Per-Olof Widmark, 1987 .

A CASSCF-CI study of the coordination of ethylene with iron

B. Roos, Per-Olof Widmark, 1989 .

New compact density matrix averaged ANO basis sets for relativistic calculations.

Takashi Tsuchiya, Valera Veryazov, Per-Olof Widmark, 2018, The Journal of chemical physics.

A non-linear approach to configuration interaction: The low-rank CI method (LR CI)

J. Olsen, B. Roos, P. Malmqvist, 1987 .

The water dimer interaction energy: Convergence to the basis set limit at the correlated level

Roland Lindh, Per-Olof Widmark, Gunnar Karlström, 1997 .

An electron repulsion integral compression algorithm

Markus P. Fülscher, Per-Olof Widmark, M. Fülscher, 1993, J. Comput. Chem..

A THEORETICAL STUDY OF TEN N8 ISOMERS

B. Roos, Per-Olof Widmark, S. Evangelisti, 1998 .

Correction to "The ANO-R Basis Set".

V. Veryazov, Per-Olof Widmark, J. Zobel, 2021, Journal of chemical theory and computation.

A theoretical study of the N8 cubane to N8 pentalene isomerization reaction

B. Roos, Per-Olof Widmark, L. Gagliardi, 1997 .