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Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

Francesco Aquilante Jochen Autschbach 1 Rebecca K. Carlson 2 Liviu Chibotaru 3 Mickaël G. Delcey 4 Luca de Vico Ignacio Fdez. Galván Nicolas Ferré 5 Luis Manuel Frutos Laura Gagliardi 6 Angelo Giussani 7 Chad E. Hoyer Giovanni Li Manni 8 Hans Lischka 9 Dongxia Ma Per Åke Malmqvist 10 Thomas Müller 11 Artur Nenov 12 Massimo Olivucci 13 Thomas Bondo Pedersen 14 Daoling Peng Felix Plasser Ben Pritchard 1 Markus Reiher 15 Ivan Rivalta 16 Igor Schapiro Javier Segarra-Martí Michael Stenrup Donald G. Truhlar 17 Liviu Ungur 18 Alessio Valentini 19 Steven Vancoillie Valera Veryazov Victor P. Vysotskiy Oliver Weingart Felipe Zapata Roland Lindh 4
Abstract : In this report we summarize and describe the recent unique updates and additions to the Molcas quantum chemistry program suite as contained in release version 8. These updates include natural and spin orbitals for studies of magnetic properties, local and linear scaling methods for the Douglas–Kroll–Hess transformation, the generalized active space concept in MCSCF methods, a combination of multiconfigurational wave functions with density functional theory in the MCPDFT method, additional methods for computation of magnetic properties, methods for diabatization, analytical gradients of state average complete active space SCF in association with density fitting, methods for constrained fragment optimization, large-scale parallel multireference configuration interaction including analytic gradients via the interface to the Columbus package, and approximations of the CASPT2 method to be used for computations of large systems. In addition, the report includes the description of a computational machinery for nonlinear optical spectroscopy through an interface to the QM/MM package Cobramm . Further, a module to run molecular dynamics simulations is added and two surface hopping algorithms are included to enable nonadiabatic calculations. Finally, we report on the subject of improvements with respects to alternative file options and parallelization
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Francesco Aquilante, Jochen Autschbach, Rebecca K. Carlson, Liviu Chibotaru, Mickaël G. Delcey, et al.. Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table. Journal of Computational Chemistry, Wiley, 2016, 37 (5), pp.506 - 541. ⟨10.1002/jcc.24221⟩. ⟨hal-01409053⟩



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