articleJournal of Computational ChemistryNov 12, 2015GREEN OA

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

FAFrancesco AquilanteJAJochen AutschbachRKRebecca K. CarlsonLFLiviu F. ChibotaruMGMickaël G. Delcey

Uppsala University · University of Bologna · +23 more institutions

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Abstract

In this report, we summarize and describe the recent unique updates and additions to the M olcas 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,…

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1,452
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Authors

38

Topics & keywords

Topics
Keywords
  • Quantum chemical
  • Table (database)
  • Computational chemistry
  • Statistical physics
  • Physics
  • Chemistry
  • Computer science
  • Quantum mechanics
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