Abstract
MOLCAS/OpenMolcas is an ab initio electronic structure program providing a large set of computational methods from Hartree-Fock and density functional theory to various implementations of multiconfigurational theory. This article provides a comprehensive overview of the main features of the code, specifically reviewing the use of the code in previously reported chemical applications as well as more recent applications including the calculation of magnetic properties from optimized density matrix renormalization group wave functions.
Original language | American English |
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Article number | 0004835 |
Journal | Journal of Chemical Physics |
Volume | 152 |
Issue number | 21 |
DOIs | |
State | Published - 7 Jun 2020 |
Bibliographical note
Funding Information:L.S. acknowledges financial support from Ministerio de Economía y Competitividad, Spain (Dirección General de Investigación y Gestión del Plan Nacional de I+D+i, Grant No. MAT2017-83553-P). J.S.-M. acknowledges support from the EU-H2020 Marie Curie Actions (AttoDNA, FP8-MSCA-IF, Grant No. 747662). I.S. gratefully acknowledges funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (Grant No. 678169 PhotoMutant). L.U. and X.G. gratefully acknowledge scientific Grant Nos. R-143-000-A80-114 and R-143-000-A65-133 from the National University of Singapore. Computational resources of the NSCC (ASPIRE-1, Grant No. 11001278) were used for this study.
Publisher Copyright:
© 2020 Author(s).