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

• Published in: Journal of computational chemistry Vol. 37; no. 5; pp. 506 - 541
• Main Authors: 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, 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: Journal Article
• Language: English
• Published: United States Blackwell Publishing Ltd 15.02.2016; Wiley Subscription Services, Inc; Wiley
• Subjects: Algorithms; Approximation; Chemical Sciences; Chemistry; electron correlation; Electrons; gradients; Kemi; Macrocyclic Compounds - chemistry; molecular dynamics; Molecular Dynamics Simulation; Natural Sciences; Naturvetenskap; Optimization algorithms; or physical chemistry; parallelization; Quantum Theory; relativistic; Simulation; Software; Teoretisk kemi; Teoretisk kemi (Här ingår: Beräkningskemi); Theoretical and; Theoretical Chemistry; Theoretical Chemistry (including Computational Chemistry); Thermodynamics; Thymidine - chemistry; relativistic; molecular dynamics; parallelization; gradients; electron correlation

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–Krol...