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

Aquilante, Francesco; Autschbach, Jochen; Carlson, Rebecca K; Chibotaru, Liviu F; Delcey, Mickaël G; De Vico, Luca; Fdez Galván, Ignacio; Ferré, Nicolas; Frutos, Luis Manuel and Gagliardi, Laura, et al. (2015) In Journal of Computational Chemistry
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... (More)
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. © 2015 Wiley Periodicals, Inc. (Less)
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@article{de9377aa-b8ff-4800-9530-42a422461b9c,
  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. © 2015 Wiley Periodicals, Inc.},
  author       = {Aquilante, Francesco and Autschbach, Jochen and Carlson, Rebecca K and Chibotaru, Liviu F and Delcey, Mickaël G and De Vico, Luca and Fdez Galván, Ignacio and Ferré, Nicolas and Frutos, Luis Manuel and Gagliardi, Laura and Garavelli, Marco and Giussani, Angelo and Hoyer, Chad E and Li Manni, Giovanni and Lischka, Hans and Ma, Dongxia and Malmqvist, Per-Åke and Müller, Thomas and Nenov, Artur and Olivucci, Massimo and Pedersen, Thomas Bondo and Peng, Daoling and Plasser, Felix and Pritchard, Ben and Reiher, Markus and Rivalta, Ivan and Schapiro, Igor and Segarra-Martí, Javier and Stenrup, Michael and Truhlar, Donald G and Ungur, Liviu and Valentini, Alessio and Vancoillie, Steven and Veryazov, Valera and Vysotskiy, Victor and Weingart, Oliver and Zapata, Felipe and Lindh, Roland},
  issn         = {1096-987X},
  language     = {eng},
  month        = {11},
  publisher    = {John Wiley & Sons},
  series       = {Journal of Computational Chemistry},
  title        = {Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table.},
  url          = {http://dx.doi.org/10.1002/jcc.24221},
  year         = {2015},
}