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
1756 2010 Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic tableF Aquilante, J Autschbach, RK Carlson, LF Chibotaru, MG Delcey, ...
Journal of computational chemistry 37 (5), 506-541, 2016
1545 2016 Reparameterization of hybrid functionals based on energy differences of states of different multiplicity M Reiher, O Salomon, B Artur Hess
Theoretical Chemistry Accounts 107 (1), 48-55, 2001
1472 2001 Quantum electrodynamics W Greiner, J Reinhardt
Springer Science & Business Media, 2008
1014 2008 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
880 2019 Elucidating reaction mechanisms on quantum computers M Reiher, N Wiebe, KM Svore, D Wecker, M Troyer
Proceedings of the national academy of sciences 114 (29), 7555-7560, 2017
870 2017 The generalized douglas–kroll transformation A Wolf, M Reiher, BA Hess
The Journal of chemical physics 117 (20), 9215-9226, 2002
805 2002 Relativistic quantum chemistry: the fundamental theory of molecular science M Reiher, A Wolf
John Wiley & Sons, 2014
693 2014 Quantum chemical calculation of vibrational spectra of large molecules—Raman and IR spectra for Buckminsterfullerene J Neugebauer, M Reiher, C Kind, BA Hess
Journal of computational chemistry 23 (9), 895-910, 2002
681 2002 Exact decoupling of the Dirac Hamiltonian. II. The generalized Douglas–Kroll–Hess transformation up to arbitrary order M Reiher, A Wolf
The Journal of chemical physics 121 (22), 10945-10956, 2004
670 2004 Assertion and validation of the performance of the O Salomon, M Reiher, BA Hess
The Journal of chemical physics 117 (10), 4729-4737, 2002
624 2002 MOLPRO, version 2010.1, a package of ab initio programs HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ...
See http://www. molpro. net, 2010
622 * 2010 Exact decoupling of the Dirac Hamiltonian. I. General theory M Reiher, A Wolf
The Journal of chemical physics 121 (5), 2037-2047, 2004
565 2004 Theoretical Study of the Fe(phen)2 (NCS)2 Spin-Crossover Complex with Reparametrized Density Functionals M Reiher
Inorganic chemistry 41 (25), 6928-6935, 2002
497 2002 Modern quantum chemistry with [Open] Molcas F Aquilante, J Autschbach, A Baiardi, S Battaglia, VA Borin, LF Chibotaru, ...
The Journal of chemical physics 152 (21), 2020
429 2020 MOLPRO, version 2012.1, a package of ab initio programs HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ...
See http://www. molpro. net, 2012
427 2012 MOLPRO, version 2015.1, a package of ab initio programs HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ...
University of Cardiff Chemistry Consultants (UC3): Cardiff, Wales, UK, 2015
371 2015 Automated selection of active orbital spaces CJ Stein, M Reiher
Journal of chemical theory and computation 12 (4), 1760-1771, 2016
343 2016 Douglas–Kroll–Hess Theory: a relativistic electrons-only theory for chemistry M Reiher
Theoretical Chemistry Accounts 116 (1), 241-252, 2006
329 2006 Exact decoupling of the relativistic Fock operator D Peng, M Reiher
Theoretical Chemistry Accounts 131, 1-20, 2012
310 2012 