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Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
Author(s) -
Aquilante Francesco,
Autschbach Jochen,
Carlson Rebecca K.,
Chibotaru Liviu F.,
Delcey Mickaël G.,
De Vico Luca,
Fdez. Galván Ignacio,
Ferré Nicolas,
Frutos Luis Manuel,
Gagliardi Laura,
Garavelli Marco,
Giussani Angelo,
Hoyer Chad E.,
Li Manni Giovanni,
Lischka Hans,
Ma Dongxia,
Malmqvist Per Åke,
Müller Thomas,
Nenov Artur,
Olivucci Massimo,
Pedersen Thomas Bondo,
Peng Daoling,
Plasser Felix,
Pritchard Ben,
Reiher Markus,
Rivalta Ivan,
Schapiro Igor,
SegarraMartí Javier,
Stenrup Michael,
Truhlar Donald G.,
Ungur Liviu,
Valentini Alessio,
Vancoillie Steven,
Veryazov Valera,
Vysotskiy Victor P.,
Weingart Oliver,
Zapata Felipe,
Lindh Roland
Publication year - 2016
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24221
Subject(s) - linear scale , wave function , complete active space , quantum chemistry , density functional theory , atomic orbital , computation , scaling , quantum , computer science , computational chemistry , statistical physics , chemistry , transformation (genetics) , computational science , physics , algorithm , quantum mechanics , molecule , mathematics , supramolecular chemistry , geometry , geodesy , basis set , geography , electron , biochemistry , gene
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, large‐scale parallel multireference configuration interaction including analytic gradients via the interface to the C olumbus 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 C obramm . 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.