Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table - Aix-Marseille Université Access content directly
Journal Articles Journal of Computational Chemistry Year : 2016

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

Francesco Aquilante
  • Function : Author
Luca de Vico
Ignacio Fdez. Galván
  • Function : Author
Nicolas Ferré
Luis Manuel Frutos
  • Function : Author
Chad E. Hoyer
  • Function : Author
Hans Lischka
Dongxia Ma
  • Function : Author
Massimo Olivucci
Daoling Peng
  • Function : Author
Felix Plasser
Ivan Rivalta
Igor Schapiro
Javier Segarra-Martí
  • Function : Author
Michael Stenrup
  • Function : Author
Liviu Ungur
Steven Vancoillie
  • Function : Author
Valera Veryazov
  • Function : Author
Victor P. Vysotskiy
  • Function : Author
Oliver Weingart
  • Function : Author
Felipe Zapata
  • Function : Author

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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Dates and versions

hal-01409053 , version 1 (28-08-2018)

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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, 2016, 37 (5), pp.506 - 541. ⟨10.1002/jcc.24221⟩. ⟨hal-01409053⟩
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