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
32481992
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
27801990
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
20211990
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
17762003
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
15772010
The multi-state CASPT2 method
J Finley, PÅ Malmqvist, BO Roos, L Serrano-Andrés
Chemical physics letters 288 (2-4), 299-306, 1998
12431998
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
11312004
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
10272016
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
10272016
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
8462005
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
7872002
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
7762004
The CASSCF state interaction method
PÅ Malmqvist, BO Roos
Chemical physics letters 155 (2), 189-194, 1989
6831989
Multiconfiguration perturbation theory with imaginary level shift
N Forsberg, PÅ Malmqvist
Chemical Physics Letters 274 (1-3), 196-204, 1997
6441997
Ab initio methods in quantum chemistry II
BO Roos, KP Lawley
Advances in Chemical Physics 69, 399-446, 1987
635*1987
The restricted active space self-consistent-field method, implemented with a split graph unitary group approach
PA Malmqvist, A Rendell, BO Roos
Journal of Physical Chemistry 94 (14), 5477-5482, 1990
6021990
MOLCAS Version 5.4
K Andersson, M Barysz, A Bernhardsson, MRA Blomberg, DL Cooper, ...
Lund University, Sweden 23, 2002
4922002
The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems
PÅ Malmqvist, K Pierloot, ARM Shahi, CJ Cramer, L Gagliardi
The Journal of chemical physics 128 (20), 204109, 2008
3842008
Calculation of transition density matrices by nonunitary orbital transformations
PÅ Malmqvist
International journal of quantum chemistry 30 (4), 479-494, 1986
3491986
Relativistic quantum chemistry: the multiconfigurational approach
BO Roos, PÅ Malmqvist
Physical Chemistry Chemical Physics 6 (11), 2919-2927, 2004
3442004
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Articles 1–20