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

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

© 2015 Wiley Periodicals, Inc.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 37(2016), 5 vom: 15. Feb., Seite 506-41
1. Verfasser: Aquilante, Francesco (VerfasserIn)
Weitere Verfasser: 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, Segarra-Martí, Javier, Stenrup, Michael, Truhlar, Donald G, Ungur, Liviu, Valentini, Alessio, Vancoillie, Steven, Veryazov, Valera, Vysotskiy, Victor P, Weingart, Oliver, Zapata, Felipe, Lindh, Roland
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2016
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Research Support, Non-U.S. Gov't Research Support, U.S. Gov't, Non-P.H.S. electron correlation gradients molecular dynamics parallelization relativistic Macrocyclic Compounds Thymidine VC2W18DGKR
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520 |a 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 
650 4 |a Journal Article 
650 4 |a Research Support, Non-U.S. Gov't 
650 4 |a Research Support, U.S. Gov't, Non-P.H.S. 
650 4 |a electron correlation 
650 4 |a gradients 
650 4 |a molecular dynamics 
650 4 |a parallelization 
650 4 |a relativistic 
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650 7 |a Thymidine  |2 NLM 
650 7 |a VC2W18DGKR  |2 NLM 
700 1 |a Autschbach, Jochen  |e verfasserin  |4 aut 
700 1 |a Carlson, Rebecca K  |e verfasserin  |4 aut 
700 1 |a Chibotaru, Liviu F  |e verfasserin  |4 aut 
700 1 |a Delcey, Mickaël G  |e verfasserin  |4 aut 
700 1 |a De Vico, Luca  |e verfasserin  |4 aut 
700 1 |a Fdez Galván, Ignacio  |e verfasserin  |4 aut 
700 1 |a Ferré, Nicolas  |e verfasserin  |4 aut 
700 1 |a Frutos, Luis Manuel  |e verfasserin  |4 aut 
700 1 |a Gagliardi, Laura  |e verfasserin  |4 aut 
700 1 |a Garavelli, Marco  |e verfasserin  |4 aut 
700 1 |a Giussani, Angelo  |e verfasserin  |4 aut 
700 1 |a Hoyer, Chad E  |e verfasserin  |4 aut 
700 1 |a Li Manni, Giovanni  |e verfasserin  |4 aut 
700 1 |a Lischka, Hans  |e verfasserin  |4 aut 
700 1 |a Ma, Dongxia  |e verfasserin  |4 aut 
700 1 |a Malmqvist, Per Åke  |e verfasserin  |4 aut 
700 1 |a Müller, Thomas  |e verfasserin  |4 aut 
700 1 |a Nenov, Artur  |e verfasserin  |4 aut 
700 1 |a Olivucci, Massimo  |e verfasserin  |4 aut 
700 1 |a Pedersen, Thomas Bondo  |e verfasserin  |4 aut 
700 1 |a Peng, Daoling  |e verfasserin  |4 aut 
700 1 |a Plasser, Felix  |e verfasserin  |4 aut 
700 1 |a Pritchard, Ben  |e verfasserin  |4 aut 
700 1 |a Reiher, Markus  |e verfasserin  |4 aut 
700 1 |a Rivalta, Ivan  |e verfasserin  |4 aut 
700 1 |a Schapiro, Igor  |e verfasserin  |4 aut 
700 1 |a Segarra-Martí, Javier  |e verfasserin  |4 aut 
700 1 |a Stenrup, Michael  |e verfasserin  |4 aut 
700 1 |a Truhlar, Donald G  |e verfasserin  |4 aut 
700 1 |a Ungur, Liviu  |e verfasserin  |4 aut 
700 1 |a Valentini, Alessio  |e verfasserin  |4 aut 
700 1 |a Vancoillie, Steven  |e verfasserin  |4 aut 
700 1 |a Veryazov, Valera  |e verfasserin  |4 aut 
700 1 |a Vysotskiy, Victor P  |e verfasserin  |4 aut 
700 1 |a Weingart, Oliver  |e verfasserin  |4 aut 
700 1 |a Zapata, Felipe  |e verfasserin  |4 aut 
700 1 |a Lindh, Roland  |e verfasserin  |4 aut 
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