| 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 | 4010 | 1992 |
| 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 | 3509 | 1990 |
| Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions: I. First row atoms PO Widmark, PÅ Malmqvist, BO Roos Theoretica chimica acta 77, 291-306, 1990 | 2294 | 1990 |
| 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 | 1909 | 2003 |
| 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 | 1741 | 2010 |
| The multi-state CASPT2 method J Finley, PÅ Malmqvist, BO Roos, L Serrano-Andrés Chemical physics letters 288 (2-4), 299-306, 1998 | 1666 | 1998 |
| 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 | 1631 | 2004 |
| 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 | 1612 | 2016 |
| 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 | 1201 | 2002 |
| 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 | 1176 | 2005 |
| 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 | 1089 | 2004 |
| The CASSCF state interaction method PÅ Malmqvist, BO Roos Chemical physics letters 155 (2), 189-194, 1989 | 993 | 1989 |
| Multiconfiguration perturbation theory with imaginary level shift N Forsberg, PÅ Malmqvist Chemical Physics Letters 274 (1-3), 196-204, 1997 | 914 | 1997 |
| 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 | 868 | 1990 |
| OpenMolcas: From source code to insight I Fdez. Galván, M Vacher, A Alavi, C Angeli, F Aquilante, J Autschbach, ... Journal of chemical theory and computation 15 (11), 5925-5964, 2019 | 867* | 2019 |
| 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), 2008 | 543 | 2008 |
| Ab initio methods in quantum chemistry II BO Roos, KP Lawley Advances in Chemical Physics 69, 399-446, 1987 | 525 | 1987 |
| MOLCAS Version 5.4 K Andersson, M Barysz, A Bernhardsson, MRA Blomberg, DL Cooper, ... Lund University, Sweden 23, 2002 | 493 | 2002 |
| New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF3 BO Roos, R Lindh, PÅ Malmqvist, V Veryazov, PO Widmark, AC Borin The Journal of Physical Chemistry A 112 (45), 11431-11435, 2008 | 482 | 2008 |
| Relativistic quantum chemistry: the multiconfigurational approach BO Roos, PÅ Malmqvist Physical Chemistry Chemical Physics 6 (11), 2919-2927, 2004 | 441 | 2004 |
