Per Åke Malmqvist
Per Åke Malmqvist
Associate Professor, Lund University
Verified email at teokem.lu.se
Title
Cited by
Cited by
Year
Second‐order perturbation theory with a complete active space self‐consistent field reference function
K Andersson, PÅ Malmqvist, BO Roos
The Journal of chemical physics 96 (2), 1218-1226, 1992
33451992
Second-order perturbation theory with a CASSCF reference function
K Andersson, PA Malmqvist, BO Roos, AJ Sadlej, K Wolinski
Journal of Physical Chemistry 94 (14), 5483-5488, 1990
28721990
Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions
PO Widmark, PÅ Malmqvist, BO Roos
Theoretica chimica acta 77 (5), 291-306, 1990
20591990
MOLCAS: a program package for computational chemistry
G Karlström, R Lindh, PÅ Malmqvist, BO Roos, U Ryde, V Veryazov, ...
Computational Materials Science 28 (2), 222-239, 2003
18022003
MOLCAS 7: the next generation
F Aquilante, L De Vico, N Ferré, G Ghigo, P Malmqvist, P Neogrády, ...
Journal of computational chemistry 31 (1), 224-247, 2010
16272010
The multi-state CASPT2 method
J Finley, PÅ Malmqvist, BO Roos, L Serrano-Andrés
Chemical physics letters 288 (2-4), 299-306, 1998
12781998
Main group atoms and dimers studied with a new relativistic ANO basis set
BO Roos, R Lindh, PÅ Malmqvist, V Veryazov, PO Widmark
The Journal of Physical Chemistry A 108 (15), 2851-2858, 2004
11902004
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
F Aquilante, J Autschbach, RK Carlson, LF Chibotaru, MG Delcey, ...
Journal of computational chemistry 37 (5), 506-541, 2016
10822016
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
F Aquilante, J Autschbach, RK Carlson, LF Chibotaru, MG Delcey, ...
Journal of computational chemistry 37 (5), 506-541, 2016
10822016
New relativistic ANO basis sets for transition metal atoms
BO Roos, R Lindh, PÅ Malmqvist, V Veryazov, PO Widmark
The Journal of Physical Chemistry A 109 (29), 6575-6579, 2005
8772005
The restricted active space (RAS) state interaction approach with spin–orbit coupling
PÅ Malmqvist, BO Roos, B Schimmelpfennig
Chemical physics letters 357 (3-4), 230-240, 2002
8262002
A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2)
G Ghigo, BO Roos, PÅ Malmqvist
Chemical physics letters 396 (1-3), 142-149, 2004
8062004
The CASSCF state interaction method
PÅ Malmqvist, BO Roos
Chemical physics letters 155 (2), 189-194, 1989
7051989
Multiconfiguration perturbation theory with imaginary level shift
N Forsberg, PÅ Malmqvist
Chemical Physics Letters 274 (1-3), 196-204, 1997
6671997
Ab initio methods in quantum chemistry II
BO Roos, KP Lawley
Advances in Chemical Physics 69, 399-446, 1987
654*1987
The restricted active space self-consistent-field method, implemented with a split graph unitary group approach
PÅ Malmqvist, A Rendell, BO Roos
Journal of Physical Chemistry 94 (14), 5477-5482, 1990
6331990
MOLCAS Version 5.4
K Andersson, M Barysz, A Bernhardsson, MRA Blomberg, DL Cooper, ...
Lund University, Sweden 23, 2002
4962002
The restricted active space followed by second-order perturbation theory method: Theory and application to the study of and systems
PÅ Malmqvist, K Pierloot, ARM Shahi, CJ Cramer, L Gagliardi
The Journal of chemical physics 128 (20), 204109, 2008
4012008
Relativistic quantum chemistry: the multiconfigurational approach
BO Roos, PÅ Malmqvist
Physical Chemistry Chemical Physics 6 (11), 2919-2927, 2004
3562004
Calculation of transition density matrices by nonunitary orbital transformations
PÅ Malmqvist
International journal of quantum chemistry 30 (4), 479-494, 1986
3561986
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Articles 1–20