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Wiley, Journal of Computational Chemistry, 5(37), p. 506-541, 2015

DOI: 10.1002/jcc.24221

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

Journal article published in 2015 by Francesco Aquilante, Jochen Autschbach, Rebecca K. Carlson, Liviu F. Chibotaru ORCID, Mickael G. Delcey, Luca De Vico, Ignacio Fernández Galván, Ignacio Fdez Galvan, Nicolas Ferre, Luis Manuel Frutos, Laura Gagliardi, Marco Garavelli, Angelo Giussani, Chad E. Hoyer, Giovanni Li Manni and other authors.
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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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 MC-PDFT 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, two surface hopping algorithms are included to enable nonadiabatic calculations, and the DQ method for diabatization is added. Finally, we report on the subject of improvements with respects to alternative file options and parallelization.