Please use this identifier to cite or link to this item: https://doi.org/10.1002/jcc.24221
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dc.titleMolcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
dc.contributor.authorAquilante, Francesco
dc.contributor.authorAutschbach, Jochen
dc.contributor.authorCarlson, Rebecca K
dc.contributor.authorChibotaru, Liviu F
dc.contributor.authorDelcey, Mickael G
dc.contributor.authorDe Vico, Luca
dc.contributor.authorGalvan, Ignacio Fdez
dc.contributor.authorFerre, Nicolas
dc.contributor.authorFrutos, Luis Manuel
dc.contributor.authorGagliardi, Laura
dc.contributor.authorGaravelli, Marco
dc.contributor.authorGiussani, Angelo
dc.contributor.authorHoyer, Chad E
dc.contributor.authorLi Manni, Giovanni
dc.contributor.authorLischka, Hans
dc.contributor.authorMa, Dongxia
dc.contributor.authorMalmqvist, Per Ake
dc.contributor.authorMueller, Thomas
dc.contributor.authorNenov, Artur
dc.contributor.authorOlivucci, Massimo
dc.contributor.authorPedersen, Thomas Bondo
dc.contributor.authorPeng, Daoling
dc.contributor.authorPlasser, Felix
dc.contributor.authorPritchard, Ben
dc.contributor.authorReiher, Markus
dc.contributor.authorRivalta, Ivan
dc.contributor.authorSchapiro, Igor
dc.contributor.authorSegarra-Marti, Javier
dc.contributor.authorStenrup, Michael
dc.contributor.authorTruhlar, Donald G
dc.contributor.authorUngur, Liviu
dc.contributor.authorValentini, Alessio
dc.contributor.authorVancoillie, Steven
dc.contributor.authorVeryazov, Valera
dc.contributor.authorVysotskiy, Victor P
dc.contributor.authorWeingart, Oliver
dc.contributor.authorZapata, Felipe
dc.contributor.authorLindh, Roland
dc.date.accessioned2022-07-17T14:36:00Z
dc.date.available2022-07-17T14:36:00Z
dc.date.issued2016-02-15
dc.identifier.citationAquilante, Francesco, Autschbach, Jochen, Carlson, Rebecca K, Chibotaru, Liviu F, Delcey, Mickael G, De Vico, Luca, Galvan, Ignacio Fdez, Ferre, Nicolas, Frutos, Luis Manuel, Gagliardi, Laura, Garavelli, Marco, Giussani, Angelo, Hoyer, Chad E, Li Manni, Giovanni, Lischka, Hans, Ma, Dongxia, Malmqvist, Per Ake, Mueller, Thomas, Nenov, Artur, Olivucci, Massimo, Pedersen, Thomas Bondo, Peng, Daoling, Plasser, Felix, Pritchard, Ben, Reiher, Markus, Rivalta, Ivan, Schapiro, Igor, Segarra-Marti, Javier, Stenrup, Michael, Truhlar, Donald G, Ungur, Liviu, Valentini, Alessio, Vancoillie, Steven, Veryazov, Valera, Vysotskiy, Victor P, Weingart, Oliver, Zapata, Felipe, Lindh, Roland (2016-02-15). Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table. JOURNAL OF COMPUTATIONAL CHEMISTRY 37 (5) : 506-541. ScholarBank@NUS Repository. https://doi.org/10.1002/jcc.24221
dc.identifier.issn0192-8651
dc.identifier.issn1096-987X
dc.identifier.urihttps://scholarbank.nus.edu.sg/handle/10635/228727
dc.description.abstractIn 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.
dc.language.isoen
dc.publisherWILEY
dc.sourceElements
dc.subjectScience & Technology
dc.subjectPhysical Sciences
dc.subjectChemistry, Multidisciplinary
dc.subjectChemistry
dc.subjectelectron correlation
dc.subjectgradients
dc.subjectmolecular dynamics
dc.subjectparallelization
dc.subjectrelativistic
dc.subject2ND-ORDER PERTURBATION-THEORY
dc.subjectDENSITY-FUNCTIONAL THEORY
dc.subjectAUXILIARY BASIS-SETS
dc.subject2-DIMENSIONAL ELECTRONIC SPECTROSCOPY
dc.subjectDIRECT CONFIGURATION-INTERACTION
dc.subjectCONSISTENT-FIELD METHOD
dc.subjectMULTIPLE ACTIVE SPACES
dc.subjectAB-INITIO SIMULATIONS
dc.subjectSINGLE-ION MAGNET
dc.subjectMOLECULAR-DYNAMICS
dc.typeArticle
dc.date.updated2022-07-15T02:39:25Z
dc.contributor.departmentDEPT OF CHEMISTRY
dc.contributor.departmentSOLAR ENERGY RESEARCH INST OF S'PORE
dc.description.doi10.1002/jcc.24221
dc.description.sourcetitleJOURNAL OF COMPUTATIONAL CHEMISTRY
dc.description.volume37
dc.description.issue5
dc.description.page506-541
dc.published.statePublished
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