Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
Francesco Aquilante, Jochen Autschbach, Rebecca K. Carlson, Liviu F. Chibotaru, Mickaël G. Delcey, Luca De Vico, Ignacio Fdez. Galván, Nicolas Ferré, Luis Manuel Frutos, Laura Gagliardi, Marco Garavelli, Angelo Giussani, Chad E. Hoyer, Giovanni Li Manni, Hans Lischka, Dongxia Ma, Per Åke Malmqvist, Thomas Müller, Artur Nenov, Massimo Olivucci, Thomas Bondo Pedersen, Daoling Peng, Felix Plasser, Ben Pritchard, Markus Reiher, Ivan Rivalta, Igor Schapiro, Javier Segarra-Martí, Michael Stenrup, Donald G. Truhlar, Liviu Ungur, Alessio Valentini, Steven Vancoillie, Valera Veryazov, Victor P. Vysotskiy, Oliver Weingart, Felipe Zapata and Roland Lindh
Article first published online: 12 NOV 2015 | DOI: 10.1002/jcc.24221
The Molcas quantum chemistry program package has a long history, and with the release of Molcas 8 in 2014, it continues to offer state-of-the-art tools for computational chemistry. This article summarizes some of the most significant additions and improvements included in the package in the last 6 years. There are sections on electron correlation methods, relativistic features, molecular dynamics, gradients and optimizations, and technical features.