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You are here: Home / News / Press release / 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

 


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

 

MOLCAS 8: New Capabilities for Multiconfigurational Quantum Chemical Calculations across the Periodic Table


Francesco Aquilante, Jochen Autschbach, Rebecca K. Carlson, Liviu F. Chibotaru, Mickael G. Delcey, Luca De Vico, Ignacio Fdez. Galvan, Nicolas Ferre, Luis Manuel Frutos, Laura Gagliardi, Marco Garavelli, Angelo Giussani, Chad E. Hoyer, Giovanni Li Manni, Hans Lischka, Dongxia Ma, Per Ake Malmqvist, Thomas M€uller, Artur Nenov, Massimo Olivucci, Thomas Bondo Pedersen, Daoling Peng, Felix Plasser, Ben Pritchard, Markus Reiher, Ivan Rivalta, Igor Schapiro, Javier Segarra-Mar,  Michael Stenrup, Donald G. Truhlar, Liviu Ungur, Alessio Valentini, Steven Vancoillie, Valera Veryazov, Victor P. Vysotskiy, Oliver Weingart, Felipe Zapata, and Roland Lindh

Journal of Computational Chemistry 2016, 37, 506–541
DOI: 10.1002/jcc.24221